REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hak_1_B DATA FIRST_RESID 3 DATA SEQUENCE QVLRGTVTDF PGFDERADAE TLRKAMKGLG TDEESILTLL TSRSNAQRQE DATA SEQUENCE ISAAFKTLFG RDLLDDLKSE LTGKFEKLIV ALMKPSRLYD AYELKHALKG DATA SEQUENCE AGTNEKVLTE IIASRTPEEL RAIKQVYEEE YGSSLEDDVV GDTSGYYQRM DATA SEQUENCE LVVLLQANRD PDAGIDEAQV EQDAQALFQA GELKWGTDEE KFITIFGTRS DATA SEQUENCE VSHLRKVFDK YMTISGFQIE ETIDRETSGN LEQLLLAVVK SIRSIPAYLA DATA SEQUENCE ETLYYAMKGA GTDDHTLIRV MVSRSEIDLF NIRKEFRKNF ATSLYSMIKG DATA SEQUENCE DTSGDYKKAL LLLCGEDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.016 176.000 0.027 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 3 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 4 V N 4.703 124.631 119.914 0.025 0.000 2.488 4 V HA 0.430 4.552 4.120 0.002 0.000 0.293 4 V C -0.344 175.759 176.094 0.016 0.000 1.027 4 V CA -0.828 61.478 62.300 0.010 0.000 0.862 4 V CB 1.679 33.492 31.823 -0.017 0.000 1.008 4 V HN 0.736 nan 8.190 nan 0.000 0.428 5 L N 5.818 127.058 121.223 0.029 0.000 2.456 5 L HA 0.578 4.920 4.340 0.002 0.000 0.272 5 L C 0.410 177.294 176.870 0.023 0.000 1.189 5 L CA 0.563 55.430 54.840 0.045 0.000 0.846 5 L CB 0.755 42.846 42.059 0.052 0.000 1.111 5 L HN 0.942 nan 8.230 nan 0.000 0.475 6 R N 1.332 121.859 120.500 0.044 0.000 2.739 6 R HA 0.547 4.889 4.340 0.002 0.000 0.266 6 R C -0.768 175.585 176.300 0.087 0.000 1.044 6 R CA -0.574 55.537 56.100 0.017 0.000 0.885 6 R CB 0.639 30.888 30.300 -0.086 0.000 1.260 6 R HN 0.569 nan 8.270 nan 0.000 0.477 7 G N -0.393 108.448 108.800 0.069 0.000 2.736 7 G HA2 0.426 4.387 3.960 0.002 0.000 0.229 7 G HA3 0.426 4.387 3.960 0.002 0.000 0.229 7 G C 0.444 175.434 174.900 0.151 0.000 1.380 7 G CA 0.095 45.264 45.100 0.115 0.000 1.040 7 G HN 0.734 nan 8.290 nan 0.000 0.568 8 T N -3.326 111.301 114.554 0.121 0.000 2.971 8 T HA 0.249 4.600 4.350 0.002 0.000 0.252 8 T C 0.310 175.054 174.700 0.073 0.000 1.022 8 T CA 0.023 62.198 62.100 0.125 0.000 0.980 8 T CB 0.300 69.234 68.868 0.111 0.000 1.044 8 T HN 0.224 nan 8.240 nan 0.000 0.501 9 V N 3.408 123.347 119.914 0.042 0.000 2.350 9 V HA 0.498 4.620 4.120 0.002 0.000 0.276 9 V C -0.073 176.031 176.094 0.016 0.000 1.028 9 V CA -0.562 61.752 62.300 0.022 0.000 0.860 9 V CB 0.842 32.661 31.823 -0.006 0.000 0.990 9 V HN 0.456 nan 8.190 nan 0.000 0.453 10 T N 2.329 116.900 114.554 0.028 0.000 2.918 10 T HA 0.361 4.713 4.350 0.002 0.000 0.286 10 T C -0.466 174.253 174.700 0.032 0.000 1.026 10 T CA -0.724 61.388 62.100 0.021 0.000 1.031 10 T CB 1.401 70.282 68.868 0.021 0.000 1.046 10 T HN 0.577 nan 8.240 nan 0.000 0.479 11 D N 1.164 121.570 120.400 0.009 0.000 2.583 11 D HA 0.042 4.683 4.640 0.002 0.000 0.232 11 D C -0.633 175.711 176.300 0.073 0.000 1.128 11 D CA 0.513 54.517 54.000 0.007 0.000 0.859 11 D CB 0.066 40.858 40.800 -0.012 0.000 1.169 11 D HN 0.330 nan 8.370 nan 0.000 0.481 12 F N 5.167 125.079 119.950 -0.064 0.000 2.472 12 F HA 0.276 4.805 4.527 0.003 0.000 0.364 12 F C -1.868 173.984 175.800 0.086 0.000 1.090 12 F CA -2.180 55.832 58.000 0.020 0.000 1.188 12 F CB 0.641 39.669 39.000 0.047 0.000 1.105 12 F HN 0.203 nan 8.300 nan 0.000 0.536 13 P HA 0.282 nan 4.420 nan 0.000 0.284 13 P C 0.294 177.353 177.300 -0.402 0.000 1.253 13 P CA 0.227 63.132 63.100 -0.326 0.000 0.800 13 P CB 1.545 33.080 31.700 -0.276 0.000 0.961 14 G N 2.043 110.770 108.800 -0.122 0.000 2.179 14 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 14 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 14 G C -0.024 174.958 174.900 0.138 0.000 0.977 14 G CA -0.059 45.022 45.100 -0.033 0.000 0.641 14 G HN 0.591 nan 8.290 nan 0.000 0.533 15 F N 1.996 122.009 119.950 0.104 0.000 2.623 15 F HA 0.446 4.974 4.527 0.002 0.000 0.383 15 F C 0.273 176.144 175.800 0.119 0.000 1.077 15 F CA 0.145 58.276 58.000 0.218 0.000 1.268 15 F CB 0.747 39.885 39.000 0.230 0.000 1.053 15 F HN 0.090 nan 8.300 nan 0.000 0.571 16 D N 4.487 124.400 120.400 -0.811 0.000 2.389 16 D HA 0.183 4.824 4.640 0.002 0.000 0.256 16 D C 0.605 176.351 176.300 -0.923 0.000 1.239 16 D CA -0.411 53.131 54.000 -0.763 0.000 0.925 16 D CB 0.822 41.451 40.800 -0.285 0.000 1.145 16 D HN 0.576 nan 8.370 nan 0.000 0.542 17 E N 2.045 121.568 120.200 -1.128 0.000 2.246 17 E HA -0.379 3.972 4.350 0.002 0.000 0.232 17 E C 1.661 178.171 176.600 -0.149 0.000 1.087 17 E CA 1.682 57.852 56.400 -0.384 0.000 0.964 17 E CB -0.237 29.411 29.700 -0.086 0.000 0.827 17 E HN 0.454 nan 8.360 nan 0.000 0.476 18 R N 0.269 120.675 120.500 -0.156 0.000 2.092 18 R HA 0.011 4.353 4.340 0.002 0.000 0.231 18 R C 2.341 178.614 176.300 -0.046 0.000 1.119 18 R CA 1.265 57.311 56.100 -0.089 0.000 0.970 18 R CB -0.300 29.938 30.300 -0.104 0.000 0.864 18 R HN 0.328 nan 8.270 nan 0.000 0.440 19 A N 1.018 123.792 122.820 -0.076 0.000 1.873 19 A HA -0.163 4.159 4.320 0.002 0.000 0.215 19 A C 1.585 179.190 177.584 0.035 0.000 1.186 19 A CA 1.734 53.760 52.037 -0.019 0.000 0.616 19 A CB -0.410 18.570 19.000 -0.034 0.000 0.823 19 A HN 0.305 nan 8.150 nan 0.000 0.442 20 D N 0.213 120.628 120.400 0.024 0.000 2.178 20 D HA -0.050 4.591 4.640 0.002 0.000 0.201 20 D C 2.171 178.579 176.300 0.181 0.000 0.980 20 D CA 1.291 55.358 54.000 0.112 0.000 0.842 20 D CB -0.370 40.544 40.800 0.189 0.000 0.948 20 D HN 0.435 nan 8.370 nan 0.000 0.472 21 A N 1.227 124.176 122.820 0.215 0.000 1.940 21 A HA -0.237 4.084 4.320 0.002 0.000 0.219 21 A C 2.092 179.963 177.584 0.478 0.000 1.176 21 A CA 1.472 53.756 52.037 0.412 0.000 0.631 21 A CB -0.435 18.763 19.000 0.330 0.000 0.814 21 A HN 0.217 nan 8.150 nan 0.000 0.446 22 E N -0.886 119.493 120.200 0.297 0.000 2.047 22 E HA -0.115 4.236 4.350 0.002 0.000 0.191 22 E C 2.147 178.848 176.600 0.167 0.000 0.987 22 E CA 1.536 58.091 56.400 0.259 0.000 0.799 22 E CB -0.360 29.450 29.700 0.182 0.000 0.752 22 E HN 0.642 nan 8.360 nan 0.000 0.449 23 T N 1.794 116.425 114.554 0.128 0.000 2.699 23 T HA -0.192 4.160 4.350 0.002 0.000 0.268 23 T C 1.826 176.586 174.700 0.100 0.000 1.036 23 T CA 0.999 63.154 62.100 0.091 0.000 1.147 23 T CB -0.207 68.701 68.868 0.066 0.000 0.862 23 T HN -0.031 nan 8.240 nan 0.000 0.446 24 L N 0.731 122.042 121.223 0.147 0.000 2.027 24 L HA 0.069 4.411 4.340 0.002 0.000 0.206 24 L C 2.637 179.620 176.870 0.190 0.000 1.074 24 L CA 1.469 56.399 54.840 0.149 0.000 0.745 24 L CB -0.903 41.237 42.059 0.135 0.000 0.898 24 L HN 0.083 nan 8.230 nan 0.000 0.433 25 R N 0.302 120.971 120.500 0.282 0.000 2.096 25 R HA -0.188 4.153 4.340 0.002 0.000 0.240 25 R C 2.308 178.584 176.300 -0.039 0.000 1.139 25 R CA 1.688 57.820 56.100 0.053 0.000 0.952 25 R CB -0.558 29.453 30.300 -0.482 0.000 0.854 25 R HN 0.142 nan 8.270 nan 0.000 0.436 26 K N -0.089 120.302 120.400 -0.014 0.000 2.103 26 K HA -0.098 4.223 4.320 0.002 0.000 0.207 26 K C 1.788 178.391 176.600 0.005 0.000 1.048 26 K CA 1.499 57.780 56.287 -0.010 0.000 0.930 26 K CB -0.280 32.230 32.500 0.016 0.000 0.716 26 K HN 0.289 nan 8.250 nan 0.000 0.444 27 A N 1.813 124.649 122.820 0.027 0.000 1.883 27 A HA -0.157 4.165 4.320 0.002 0.000 0.217 27 A C 1.891 179.490 177.584 0.025 0.000 1.186 27 A CA 1.884 53.938 52.037 0.029 0.000 0.624 27 A CB -0.431 18.595 19.000 0.043 0.000 0.822 27 A HN 0.549 nan 8.150 nan 0.000 0.444 28 M N -1.580 118.037 119.600 0.029 0.000 2.859 28 M HA 0.380 4.862 4.480 0.002 0.000 0.297 28 M C -0.013 176.288 176.300 0.001 0.000 1.268 28 M CA 0.072 55.386 55.300 0.023 0.000 1.003 28 M CB -0.119 32.503 32.600 0.037 0.000 1.308 28 M HN 0.085 nan 8.290 nan 0.000 0.502 29 K N 1.580 121.971 120.400 -0.015 0.000 2.244 29 K HA 0.429 4.750 4.320 0.002 0.000 0.263 29 K C 0.899 177.483 176.600 -0.026 0.000 1.103 29 K CA 0.652 56.916 56.287 -0.039 0.000 0.966 29 K CB 0.167 32.630 32.500 -0.061 0.000 1.429 29 K HN 0.670 nan 8.250 nan 0.000 0.434 30 G N 3.255 112.043 108.800 -0.021 0.000 2.990 30 G HA2 -0.341 3.620 3.960 0.002 0.000 0.225 30 G HA3 -0.341 3.620 3.960 0.002 0.000 0.225 30 G C 0.203 175.098 174.900 -0.008 0.000 1.304 30 G CA 0.288 45.379 45.100 -0.015 0.000 0.816 30 G HN 0.491 nan 8.290 nan 0.000 0.528 31 L N 1.454 122.673 121.223 -0.007 0.000 2.456 31 L HA 0.471 4.813 4.340 0.002 0.000 0.266 31 L C 2.388 179.259 176.870 0.002 0.000 1.258 31 L CA 0.780 55.618 54.840 -0.003 0.000 0.823 31 L CB -0.572 41.485 42.059 -0.002 0.000 1.100 31 L HN 0.424 nan 8.230 nan 0.000 0.531 32 G N -0.163 108.639 108.800 0.003 0.000 2.981 32 G HA2 -0.003 3.958 3.960 0.002 0.000 0.199 32 G HA3 -0.003 3.958 3.960 0.002 0.000 0.199 32 G C -0.118 174.791 174.900 0.015 0.000 1.434 32 G CA 1.115 46.219 45.100 0.007 0.000 0.800 32 G HN 0.616 nan 8.290 nan 0.000 0.702 33 T N -0.532 114.031 114.554 0.015 0.000 3.767 33 T HA 0.224 4.575 4.350 0.002 0.000 0.360 33 T C -1.597 173.115 174.700 0.020 0.000 1.181 33 T CA -0.661 61.455 62.100 0.027 0.000 1.110 33 T CB 2.035 70.936 68.868 0.054 0.000 1.201 33 T HN 0.248 nan 8.240 nan 0.000 0.474 34 D N 2.303 122.716 120.400 0.022 0.000 2.545 34 D HA 0.093 4.734 4.640 0.002 0.000 0.227 34 D C 1.005 177.325 176.300 0.033 0.000 1.150 34 D CA 0.113 54.123 54.000 0.016 0.000 1.046 34 D CB 0.540 41.349 40.800 0.015 0.000 1.098 34 D HN 0.528 nan 8.370 nan 0.000 0.502 35 E N 1.159 121.370 120.200 0.018 0.000 2.070 35 E HA -0.225 4.127 4.350 0.002 0.000 0.197 35 E C 1.629 178.232 176.600 0.004 0.000 1.004 35 E CA 0.922 57.338 56.400 0.027 0.000 0.805 35 E CB 0.027 29.608 29.700 -0.198 0.000 0.744 35 E HN 0.519 nan 8.360 nan 0.000 0.451 36 E N 0.071 120.239 120.200 -0.055 0.000 2.253 36 E HA -0.260 4.092 4.350 0.002 0.000 0.202 36 E C 1.479 178.079 176.600 0.001 0.000 1.014 36 E CA 1.387 57.766 56.400 -0.036 0.000 0.823 36 E CB 0.068 29.743 29.700 -0.043 0.000 0.736 36 E HN 0.157 nan 8.360 nan 0.000 0.478 37 S N -0.218 115.493 115.700 0.018 0.000 2.387 37 S HA 0.029 4.501 4.470 0.002 0.000 0.221 37 S C 1.910 176.531 174.600 0.035 0.000 1.041 37 S CA 0.258 58.471 58.200 0.022 0.000 0.959 37 S CB -0.054 63.160 63.200 0.023 0.000 0.843 37 S HN 0.238 nan 8.310 nan 0.000 0.488 38 I N 1.915 122.525 120.570 0.067 0.000 2.087 38 I HA -0.277 3.895 4.170 0.002 0.000 0.240 38 I C 2.361 178.524 176.117 0.076 0.000 1.054 38 I CA 1.259 62.604 61.300 0.075 0.000 1.311 38 I CB -0.514 37.564 38.000 0.131 0.000 1.024 38 I HN 0.231 nan 8.210 nan 0.000 0.402 39 L N 0.498 121.811 121.223 0.150 0.000 1.980 39 L HA -0.365 3.977 4.340 0.002 0.000 0.232 39 L C 2.880 179.773 176.870 0.038 0.000 1.092 39 L CA 2.934 57.854 54.840 0.133 0.000 0.808 39 L CB -0.676 41.456 42.059 0.122 0.000 0.908 39 L HN 0.483 nan 8.230 nan 0.000 0.442 40 T N -2.158 112.402 114.554 0.010 0.000 2.833 40 T HA -0.249 4.102 4.350 0.002 0.000 0.269 40 T C 1.789 176.452 174.700 -0.061 0.000 1.054 40 T CA 1.575 63.660 62.100 -0.024 0.000 1.135 40 T CB -0.627 68.225 68.868 -0.027 0.000 0.869 40 T HN 0.395 nan 8.240 nan 0.000 0.466 41 L N 0.336 121.526 121.223 -0.055 0.000 1.988 41 L HA 0.133 4.474 4.340 0.002 0.000 0.207 41 L C 2.577 179.392 176.870 -0.091 0.000 1.071 41 L CA 1.265 56.049 54.840 -0.092 0.000 0.744 41 L CB -0.330 41.699 42.059 -0.050 0.000 0.893 41 L HN 0.214 nan 8.230 nan 0.000 0.433 42 L N -0.548 120.641 121.223 -0.056 0.000 2.191 42 L HA -0.188 4.153 4.340 0.002 0.000 0.212 42 L C 2.474 179.296 176.870 -0.079 0.000 1.103 42 L CA 1.672 56.470 54.840 -0.070 0.000 0.769 42 L CB -0.998 41.017 42.059 -0.072 0.000 0.908 42 L HN 0.516 nan 8.230 nan 0.000 0.438 43 T N -4.789 109.729 114.554 -0.061 0.000 3.067 43 T HA -0.025 4.326 4.350 0.002 0.000 0.257 43 T C 1.655 176.320 174.700 -0.058 0.000 1.105 43 T CA 0.683 62.749 62.100 -0.056 0.000 1.104 43 T CB -0.085 68.762 68.868 -0.034 0.000 0.925 43 T HN 0.366 nan 8.240 nan 0.000 0.498 44 S N 0.271 115.916 115.700 -0.093 0.000 2.540 44 S HA 0.341 4.813 4.470 0.002 0.000 0.218 44 S C 0.667 175.193 174.600 -0.124 0.000 0.977 44 S CA -0.889 57.250 58.200 -0.102 0.000 0.918 44 S CB 0.031 63.145 63.200 -0.144 0.000 0.806 44 S HN 0.197 nan 8.310 nan 0.000 0.496 45 R N 2.602 123.019 120.500 -0.138 0.000 2.532 45 R HA 0.536 4.877 4.340 0.002 0.000 0.272 45 R C 0.544 176.773 176.300 -0.119 0.000 1.032 45 R CA -0.260 55.758 56.100 -0.137 0.000 1.089 45 R CB 0.753 30.928 30.300 -0.208 0.000 1.098 45 R HN 0.463 nan 8.270 nan 0.000 0.526 46 S N -0.216 115.396 115.700 -0.147 0.000 2.652 46 S HA 0.076 4.548 4.470 0.002 0.000 0.270 46 S C 1.106 175.616 174.600 -0.149 0.000 1.243 46 S CA -0.614 57.511 58.200 -0.124 0.000 0.999 46 S CB 1.158 64.299 63.200 -0.098 0.000 0.973 46 S HN 0.648 nan 8.310 nan 0.000 0.544 47 N N 1.188 119.819 118.700 -0.115 0.000 2.094 47 N HA -0.222 4.519 4.740 0.002 0.000 0.191 47 N C 1.830 177.277 175.510 -0.104 0.000 1.023 47 N CA 1.690 54.674 53.050 -0.111 0.000 0.857 47 N CB -0.640 37.789 38.487 -0.097 0.000 1.013 47 N HN 0.820 nan 8.380 nan 0.000 0.426 48 A N 0.790 123.553 122.820 -0.095 0.000 1.972 48 A HA -0.160 4.161 4.320 0.002 0.000 0.219 48 A C 2.153 179.665 177.584 -0.120 0.000 1.169 48 A CA 1.172 53.161 52.037 -0.081 0.000 0.635 48 A CB -0.423 18.543 19.000 -0.056 0.000 0.810 48 A HN 0.516 nan 8.150 nan 0.000 0.446 49 Q N -0.512 119.134 119.800 -0.256 0.000 2.079 49 Q HA -0.147 4.194 4.340 0.002 0.000 0.200 49 Q C 2.269 178.116 176.000 -0.256 0.000 0.974 49 Q CA 1.261 56.760 55.803 -0.506 0.000 0.840 49 Q CB -0.231 27.841 28.738 -1.110 0.000 0.898 49 Q HN 0.645 nan 8.270 nan 0.000 0.430 50 R N 0.756 121.146 120.500 -0.183 0.000 2.136 50 R HA -0.225 4.116 4.340 0.002 0.000 0.242 50 R C 2.322 178.606 176.300 -0.026 0.000 1.131 50 R CA 1.677 57.728 56.100 -0.082 0.000 0.937 50 R CB -0.517 29.721 30.300 -0.104 0.000 0.863 50 R HN 0.308 nan 8.270 nan 0.000 0.435 51 Q N 0.979 120.757 119.800 -0.036 0.000 2.096 51 Q HA -0.223 4.118 4.340 0.002 0.000 0.208 51 Q C 1.904 177.936 176.000 0.055 0.000 0.993 51 Q CA 1.869 57.672 55.803 -0.001 0.000 0.862 51 Q CB -0.369 28.363 28.738 -0.009 0.000 0.915 51 Q HN 0.606 nan 8.270 nan 0.000 0.416 52 E N 0.170 120.428 120.200 0.097 0.000 2.208 52 E HA -0.052 4.299 4.350 0.002 0.000 0.193 52 E C 2.135 178.868 176.600 0.222 0.000 0.988 52 E CA 0.390 56.895 56.400 0.176 0.000 0.828 52 E CB -0.172 29.684 29.700 0.260 0.000 0.763 52 E HN 0.368 nan 8.360 nan 0.000 0.478 53 I N 0.840 121.574 120.570 0.273 0.000 2.286 53 I HA -0.268 3.904 4.170 0.002 0.000 0.248 53 I C 2.581 178.801 176.117 0.171 0.000 1.115 53 I CA 0.760 62.198 61.300 0.230 0.000 1.392 53 I CB -0.321 37.807 38.000 0.213 0.000 1.065 53 I HN 0.049 nan 8.210 nan 0.000 0.418 54 S N 0.442 116.200 115.700 0.097 0.000 2.382 54 S HA -0.173 4.299 4.470 0.002 0.000 0.228 54 S C 2.174 176.854 174.600 0.134 0.000 1.027 54 S CA 1.410 59.650 58.200 0.067 0.000 0.991 54 S CB -0.165 63.041 63.200 0.010 0.000 0.823 54 S HN 0.505 nan 8.310 nan 0.000 0.469 55 A N 1.262 124.150 122.820 0.113 0.000 1.855 55 A HA 0.242 4.564 4.320 0.002 0.000 0.215 55 A C 2.454 180.092 177.584 0.090 0.000 1.191 55 A CA 1.713 53.807 52.037 0.095 0.000 0.613 55 A CB -1.412 17.631 19.000 0.072 0.000 0.829 55 A HN 0.679 nan 8.150 nan 0.000 0.442 56 A N -1.217 121.661 122.820 0.097 0.000 1.908 56 A HA -0.095 4.226 4.320 0.002 0.000 0.218 56 A C 2.019 179.616 177.584 0.021 0.000 1.181 56 A CA 1.664 53.723 52.037 0.037 0.000 0.627 56 A CB -0.799 18.224 19.000 0.039 0.000 0.818 56 A HN 0.563 nan 8.150 nan 0.000 0.445 57 F N 0.612 120.569 119.950 0.012 0.000 2.043 57 F HA -0.261 4.267 4.527 0.002 0.000 0.297 57 F C 2.353 178.202 175.800 0.081 0.000 1.118 57 F CA 2.482 60.563 58.000 0.135 0.000 1.202 57 F CB -0.190 38.932 39.000 0.203 0.000 0.965 57 F HN 0.145 nan 8.300 nan 0.000 0.482 58 K N -0.747 119.807 120.400 0.257 0.000 2.002 58 K HA -0.195 4.126 4.320 0.002 0.000 0.209 58 K C 2.116 178.702 176.600 -0.023 0.000 1.048 58 K CA 2.223 58.584 56.287 0.122 0.000 0.930 58 K CB -0.757 31.819 32.500 0.127 0.000 0.714 58 K HN 0.481 nan 8.250 nan 0.000 0.438 59 T N 0.150 114.671 114.554 -0.054 0.000 2.759 59 T HA -0.148 4.204 4.350 0.002 0.000 0.269 59 T C 1.847 176.427 174.700 -0.201 0.000 1.042 59 T CA 1.042 63.082 62.100 -0.100 0.000 1.140 59 T CB -0.232 68.588 68.868 -0.081 0.000 0.864 59 T HN -0.061 nan 8.240 nan 0.000 0.455 60 L N -0.561 120.425 121.223 -0.396 0.000 2.109 60 L HA 0.281 4.623 4.340 0.002 0.000 0.207 60 L C 1.864 178.348 176.870 -0.643 0.000 1.086 60 L CA 1.478 55.889 54.840 -0.714 0.000 0.760 60 L CB -0.691 40.490 42.059 -1.463 0.000 0.910 60 L HN 0.296 nan 8.230 nan 0.000 0.437 61 F N -1.760 118.077 119.950 -0.188 0.000 2.784 61 F HA 0.422 4.950 4.527 0.002 0.000 0.323 61 F C 1.848 177.563 175.800 -0.142 0.000 1.085 61 F CA 0.063 57.925 58.000 -0.230 0.000 1.196 61 F CB -0.515 38.199 39.000 -0.478 0.000 1.053 61 F HN 0.055 nan 8.300 nan 0.000 0.578 62 G N 1.344 110.180 108.800 0.060 0.000 2.175 62 G HA2 -0.333 3.628 3.960 0.002 0.000 0.265 62 G HA3 -0.333 3.628 3.960 0.002 0.000 0.265 62 G C 0.424 175.385 174.900 0.102 0.000 0.979 62 G CA 0.143 45.284 45.100 0.067 0.000 0.663 62 G HN 0.388 nan 8.290 nan 0.000 0.533 63 R N 0.212 120.799 120.500 0.145 0.000 2.532 63 R HA 0.466 4.807 4.340 0.002 0.000 0.295 63 R C -0.978 175.567 176.300 0.409 0.000 0.968 63 R CA -0.924 55.310 56.100 0.224 0.000 0.916 63 R CB 1.278 31.689 30.300 0.184 0.000 1.124 63 R HN 0.125 nan 8.270 nan 0.000 0.463 64 D N 3.161 123.738 120.400 0.295 0.000 2.352 64 D HA -0.012 4.630 4.640 0.002 0.000 0.245 64 D C 0.991 177.376 176.300 0.143 0.000 1.224 64 D CA -0.218 53.921 54.000 0.230 0.000 0.879 64 D CB 1.152 42.020 40.800 0.114 0.000 1.057 64 D HN 0.336 nan 8.370 nan 0.000 0.491 65 L N 5.655 126.857 121.223 -0.035 0.000 2.034 65 L HA -0.251 4.090 4.340 0.002 0.000 0.217 65 L C 2.001 178.701 176.870 -0.284 0.000 1.077 65 L CA 1.670 56.152 54.840 -0.597 0.000 0.769 65 L CB -0.605 41.028 42.059 -0.710 0.000 0.890 65 L HN 0.479 nan 8.230 nan 0.000 0.435 66 L N -0.494 120.642 121.223 -0.146 0.000 2.042 66 L HA -0.228 4.113 4.340 0.002 0.000 0.210 66 L C 2.107 178.940 176.870 -0.061 0.000 1.076 66 L CA 1.926 56.706 54.840 -0.101 0.000 0.749 66 L CB -1.032 40.988 42.059 -0.065 0.000 0.893 66 L HN 0.406 nan 8.230 nan 0.000 0.432 67 D N -1.056 119.333 120.400 -0.018 0.000 2.224 67 D HA -0.134 4.507 4.640 0.002 0.000 0.205 67 D C 1.689 177.990 176.300 0.001 0.000 0.965 67 D CA 0.882 54.884 54.000 0.003 0.000 0.852 67 D CB -0.074 40.744 40.800 0.030 0.000 0.947 67 D HN 0.341 nan 8.370 nan 0.000 0.494 68 D N 0.766 121.169 120.400 0.006 0.000 2.078 68 D HA -0.082 4.560 4.640 0.002 0.000 0.193 68 D C 2.369 178.649 176.300 -0.032 0.000 0.990 68 D CA 0.455 54.464 54.000 0.016 0.000 0.827 68 D CB -0.380 40.470 40.800 0.083 0.000 0.975 68 D HN 0.133 nan 8.370 nan 0.000 0.451 69 L N 0.428 121.594 121.223 -0.096 0.000 1.997 69 L HA -0.234 4.108 4.340 0.002 0.000 0.216 69 L C 2.297 179.119 176.870 -0.080 0.000 1.074 69 L CA 1.383 56.160 54.840 -0.105 0.000 0.763 69 L CB -0.440 41.522 42.059 -0.162 0.000 0.890 69 L HN 0.041 nan 8.230 nan 0.000 0.434 70 K N -0.513 119.846 120.400 -0.069 0.000 2.585 70 K HA -0.094 4.228 4.320 0.002 0.000 0.194 70 K C 1.656 178.244 176.600 -0.019 0.000 1.037 70 K CA 0.935 57.195 56.287 -0.045 0.000 0.964 70 K CB 0.151 32.633 32.500 -0.031 0.000 0.787 70 K HN 0.254 nan 8.250 nan 0.000 0.488 71 S N 0.192 115.886 115.700 -0.010 0.000 2.497 71 S HA 0.061 4.532 4.470 0.002 0.000 0.221 71 S C 0.898 175.504 174.600 0.010 0.000 1.037 71 S CA -0.006 58.197 58.200 0.003 0.000 0.920 71 S CB 0.346 63.553 63.200 0.011 0.000 0.800 71 S HN 0.298 nan 8.310 nan 0.000 0.505 72 E N 1.089 121.296 120.200 0.012 0.000 2.447 72 E HA 0.227 4.579 4.350 0.002 0.000 0.195 72 E C 0.105 176.737 176.600 0.054 0.000 1.028 72 E CA 0.161 56.578 56.400 0.029 0.000 0.876 72 E CB 0.182 29.902 29.700 0.033 0.000 0.885 72 E HN 0.455 nan 8.360 nan 0.000 0.500 73 L N 1.324 122.571 121.223 0.040 0.000 2.322 73 L HA 0.370 4.711 4.340 0.002 0.000 0.279 73 L C 0.530 177.429 176.870 0.049 0.000 1.036 73 L CA -0.479 54.409 54.840 0.080 0.000 0.807 73 L CB 1.525 43.560 42.059 -0.040 0.000 1.226 73 L HN -0.083 nan 8.230 nan 0.000 0.433 74 T N -1.468 113.146 114.554 0.100 0.000 2.742 74 T HA 0.834 5.186 4.350 0.002 0.000 0.282 74 T C 0.239 174.964 174.700 0.041 0.000 1.025 74 T CA -0.205 61.921 62.100 0.044 0.000 1.020 74 T CB 1.638 70.521 68.868 0.026 0.000 1.317 74 T HN 1.039 nan 8.240 nan 0.000 0.538 75 G N 0.757 109.549 108.800 -0.014 0.000 2.645 75 G HA2 -0.267 3.695 3.960 0.002 0.000 0.246 75 G HA3 -0.267 3.695 3.960 0.002 0.000 0.246 75 G C 0.459 175.285 174.900 -0.123 0.000 1.322 75 G CA 0.394 45.460 45.100 -0.056 0.000 0.898 75 G HN 0.941 nan 8.290 nan 0.000 0.573 76 K N -0.673 119.582 120.400 -0.242 0.000 2.281 76 K HA -0.014 4.307 4.320 0.002 0.000 0.203 76 K C 2.186 178.594 176.600 -0.321 0.000 1.046 76 K CA 1.749 57.733 56.287 -0.504 0.000 0.938 76 K CB -0.117 31.684 32.500 -1.165 0.000 0.737 76 K HN 0.354 nan 8.250 nan 0.000 0.458 77 F N 2.675 122.489 119.950 -0.228 0.000 2.051 77 F HA -0.211 4.318 4.527 0.002 0.000 0.296 77 F C 2.348 178.123 175.800 -0.042 0.000 1.122 77 F CA 1.585 59.554 58.000 -0.051 0.000 1.201 77 F CB -0.597 38.392 39.000 -0.017 0.000 0.978 77 F HN 0.079 nan 8.300 nan 0.000 0.472 78 E N 0.472 120.537 120.200 -0.226 0.000 2.045 78 E HA -0.418 3.934 4.350 0.002 0.000 0.212 78 E C 2.300 178.758 176.600 -0.236 0.000 1.039 78 E CA 2.184 58.398 56.400 -0.309 0.000 0.860 78 E CB -0.437 29.181 29.700 -0.136 0.000 0.776 78 E HN 0.231 nan 8.360 nan 0.000 0.467 79 K N 0.268 120.582 120.400 -0.144 0.000 2.242 79 K HA -0.214 4.108 4.320 0.002 0.000 0.206 79 K C 2.053 178.614 176.600 -0.064 0.000 1.045 79 K CA 1.461 57.692 56.287 -0.093 0.000 0.930 79 K CB -0.446 31.985 32.500 -0.115 0.000 0.726 79 K HN 0.252 nan 8.250 nan 0.000 0.462 80 L N -0.309 120.868 121.223 -0.077 0.000 2.071 80 L HA 0.011 4.353 4.340 0.002 0.000 0.201 80 L C 1.848 178.639 176.870 -0.131 0.000 1.076 80 L CA 1.233 56.056 54.840 -0.028 0.000 0.755 80 L CB -0.571 41.566 42.059 0.130 0.000 0.915 80 L HN 0.103 nan 8.230 nan 0.000 0.445 81 I N -0.016 120.397 120.570 -0.262 0.000 2.113 81 I HA -0.332 3.839 4.170 0.002 0.000 0.242 81 I C 2.606 178.588 176.117 -0.224 0.000 1.057 81 I CA 1.723 62.843 61.300 -0.300 0.000 1.314 81 I CB -1.383 36.303 38.000 -0.524 0.000 1.022 81 I HN 0.143 nan 8.210 nan 0.000 0.408 82 V N 1.226 121.021 119.914 -0.198 0.000 2.380 82 V HA -0.302 3.820 4.120 0.002 0.000 0.251 82 V C 2.785 178.794 176.094 -0.141 0.000 1.063 82 V CA 1.841 64.055 62.300 -0.143 0.000 1.055 82 V CB -1.361 30.410 31.823 -0.087 0.000 0.657 82 V HN 0.513 nan 8.190 nan 0.000 0.455 83 A N -0.066 122.685 122.820 -0.115 0.000 1.933 83 A HA -0.134 4.188 4.320 0.002 0.000 0.218 83 A C 2.192 179.536 177.584 -0.401 0.000 1.175 83 A CA 1.776 53.694 52.037 -0.198 0.000 0.628 83 A CB -0.507 18.412 19.000 -0.135 0.000 0.814 83 A HN 0.541 nan 8.150 nan 0.000 0.444 84 L N -1.114 119.941 121.223 -0.279 0.000 2.217 84 L HA -0.115 4.227 4.340 0.002 0.000 0.211 84 L C 2.344 179.084 176.870 -0.217 0.000 1.107 84 L CA 0.613 55.300 54.840 -0.256 0.000 0.783 84 L CB -0.484 41.465 42.059 -0.184 0.000 0.919 84 L HN 0.315 nan 8.230 nan 0.000 0.442 85 M N -0.227 119.255 119.600 -0.197 0.000 2.562 85 M HA -0.009 4.473 4.480 0.002 0.000 0.257 85 M C 0.815 177.025 176.300 -0.150 0.000 1.099 85 M CA 0.561 55.764 55.300 -0.162 0.000 1.099 85 M CB -0.830 31.678 32.600 -0.153 0.000 1.427 85 M HN -0.076 nan 8.290 nan 0.000 0.489 86 K N 2.365 122.654 120.400 -0.185 0.000 2.379 86 K HA 0.174 4.495 4.320 0.002 0.000 0.284 86 K C -2.410 174.135 176.600 -0.093 0.000 1.044 86 K CA -1.770 54.429 56.287 -0.147 0.000 0.974 86 K CB 0.357 32.773 32.500 -0.140 0.000 0.962 86 K HN -0.099 nan 8.250 nan 0.000 0.474 87 P HA -0.081 nan 4.420 nan 0.000 0.260 87 P C 0.032 177.344 177.300 0.019 0.000 1.172 87 P CA 0.309 63.395 63.100 -0.024 0.000 0.760 87 P CB 0.658 32.349 31.700 -0.014 0.000 0.773 88 S N 4.839 120.542 115.700 0.005 0.000 2.447 88 S HA -0.213 4.259 4.470 0.002 0.000 0.233 88 S C 1.643 176.298 174.600 0.092 0.000 1.006 88 S CA 0.626 58.857 58.200 0.051 0.000 0.957 88 S CB -0.714 62.494 63.200 0.013 0.000 0.773 88 S HN 0.514 nan 8.310 nan 0.000 0.507 89 R N 0.916 121.452 120.500 0.060 0.000 2.170 89 R HA 0.006 4.347 4.340 0.002 0.000 0.242 89 R C 1.931 178.283 176.300 0.087 0.000 1.145 89 R CA 1.715 57.853 56.100 0.064 0.000 0.984 89 R CB -0.670 29.653 30.300 0.039 0.000 0.869 89 R HN 0.442 nan 8.270 nan 0.000 0.455 90 L N -1.144 120.139 121.223 0.099 0.000 2.515 90 L HA 0.095 4.436 4.340 0.002 0.000 0.223 90 L C 1.994 178.974 176.870 0.184 0.000 1.079 90 L CA -0.083 54.824 54.840 0.112 0.000 0.857 90 L CB -0.110 41.984 42.059 0.059 0.000 1.050 90 L HN 0.043 nan 8.230 nan 0.000 0.476 91 Y N 1.381 121.716 120.300 0.058 0.000 2.151 91 Y HA -0.333 4.218 4.550 0.002 0.000 0.284 91 Y C 2.118 178.136 175.900 0.197 0.000 1.166 91 Y CA 1.865 60.013 58.100 0.080 0.000 1.163 91 Y CB -0.089 38.383 38.460 0.020 0.000 0.974 91 Y HN 0.264 nan 8.280 nan 0.000 0.511 92 D N -0.487 119.941 120.400 0.047 0.000 2.149 92 D HA -0.096 4.545 4.640 0.002 0.000 0.201 92 D C 2.312 178.679 176.300 0.113 0.000 0.972 92 D CA 1.269 55.280 54.000 0.018 0.000 0.835 92 D CB -0.610 40.240 40.800 0.084 0.000 0.966 92 D HN 0.428 nan 8.370 nan 0.000 0.476 93 A N 0.580 123.524 122.820 0.206 0.000 1.877 93 A HA -0.240 4.081 4.320 0.002 0.000 0.216 93 A C 2.155 179.976 177.584 0.395 0.000 1.186 93 A CA 1.398 53.647 52.037 0.354 0.000 0.620 93 A CB -1.241 17.960 19.000 0.334 0.000 0.822 93 A HN 0.278 nan 8.150 nan 0.000 0.443 94 Y N 0.821 121.273 120.300 0.254 0.000 1.997 94 Y HA -0.331 4.220 4.550 0.002 0.000 0.265 94 Y C 2.429 178.382 175.900 0.089 0.000 1.193 94 Y CA 2.651 60.871 58.100 0.200 0.000 1.106 94 Y CB -0.186 38.338 38.460 0.108 0.000 0.940 94 Y HN 0.380 nan 8.280 nan 0.000 0.494 95 E N 0.089 120.288 120.200 -0.002 0.000 2.204 95 E HA -0.173 4.178 4.350 0.002 0.000 0.195 95 E C 2.329 178.901 176.600 -0.047 0.000 0.990 95 E CA 1.234 57.542 56.400 -0.152 0.000 0.821 95 E CB -0.306 29.271 29.700 -0.205 0.000 0.750 95 E HN 0.573 nan 8.360 nan 0.000 0.477 96 L N 0.944 122.199 121.223 0.053 0.000 1.976 96 L HA -0.197 4.144 4.340 0.002 0.000 0.209 96 L C 2.782 179.720 176.870 0.113 0.000 1.071 96 L CA 1.374 56.279 54.840 0.109 0.000 0.746 96 L CB -0.601 41.566 42.059 0.180 0.000 0.890 96 L HN 0.070 nan 8.230 nan 0.000 0.432 97 K N -0.313 120.165 120.400 0.130 0.000 2.034 97 K HA -0.281 4.041 4.320 0.002 0.000 0.214 97 K C 2.106 178.554 176.600 -0.254 0.000 1.051 97 K CA 1.950 58.155 56.287 -0.136 0.000 0.931 97 K CB -0.377 31.731 32.500 -0.654 0.000 0.715 97 K HN 0.445 nan 8.250 nan 0.000 0.446 98 H N -0.354 118.490 119.070 -0.377 0.000 2.357 98 H HA -0.192 4.366 4.556 0.003 0.000 0.296 98 H C 2.099 177.309 175.328 -0.197 0.000 1.108 98 H CA 1.659 57.517 56.048 -0.317 0.000 1.273 98 H CB -0.111 29.427 29.762 -0.372 0.000 1.367 98 H HN 0.472 nan 8.280 nan 0.000 0.498 99 A N 1.132 123.933 122.820 -0.032 0.000 1.873 99 A HA -0.106 4.216 4.320 0.002 0.000 0.215 99 A C 2.566 180.126 177.584 -0.040 0.000 1.186 99 A CA 0.979 52.990 52.037 -0.043 0.000 0.616 99 A CB -0.863 18.122 19.000 -0.025 0.000 0.823 99 A HN 0.274 nan 8.150 nan 0.000 0.442 100 L N -1.476 119.732 121.223 -0.026 0.000 2.549 100 L HA -0.121 4.221 4.340 0.002 0.000 0.230 100 L C 1.964 178.802 176.870 -0.054 0.000 1.162 100 L CA 1.319 56.147 54.840 -0.020 0.000 0.834 100 L CB -0.139 41.937 42.059 0.028 0.000 0.947 100 L HN 0.384 nan 8.230 nan 0.000 0.452 101 K N -2.092 118.244 120.400 -0.106 0.000 2.544 101 K HA 0.273 4.595 4.320 0.002 0.000 0.213 101 K C 1.219 177.740 176.600 -0.132 0.000 1.392 101 K CA 0.569 56.776 56.287 -0.133 0.000 0.980 101 K CB 1.376 33.757 32.500 -0.199 0.000 1.177 101 K HN 0.146 nan 8.250 nan 0.000 0.570 102 G N 0.103 108.823 108.800 -0.133 0.000 4.225 102 G HA2 0.071 4.033 3.960 0.002 0.000 0.177 102 G HA3 0.071 4.033 3.960 0.002 0.000 0.177 102 G C 0.735 175.599 174.900 -0.060 0.000 0.949 102 G CA 0.277 45.315 45.100 -0.103 0.000 0.796 102 G HN 0.128 nan 8.290 nan 0.000 0.504 103 A N 0.055 122.842 122.820 -0.055 0.000 2.238 103 A HA 0.638 4.959 4.320 0.002 0.000 0.208 103 A C 1.550 179.100 177.584 -0.057 0.000 1.177 103 A CA 1.592 53.605 52.037 -0.040 0.000 0.804 103 A CB -0.254 18.696 19.000 -0.083 0.000 0.823 103 A HN 1.862 nan 8.150 nan 0.000 0.482 104 G N -1.831 106.938 108.800 -0.053 0.000 2.181 104 G HA2 0.163 4.125 3.960 0.002 0.000 0.098 104 G HA3 0.163 4.125 3.960 0.002 0.000 0.098 104 G C -0.485 174.390 174.900 -0.041 0.000 1.237 104 G CA -0.012 45.062 45.100 -0.043 0.000 1.238 104 G HN 0.445 nan 8.290 nan 0.000 0.468 105 T N 2.125 116.654 114.554 -0.041 0.000 2.977 105 T HA 0.537 4.889 4.350 0.002 0.000 0.346 105 T C -0.317 174.357 174.700 -0.043 0.000 1.140 105 T CA -0.458 61.618 62.100 -0.039 0.000 1.040 105 T CB 0.884 69.730 68.868 -0.038 0.000 1.046 105 T HN 0.371 nan 8.240 nan 0.000 0.494 106 N N 2.139 120.823 118.700 -0.027 0.000 2.635 106 N HA 0.162 4.904 4.740 0.002 0.000 0.307 106 N C 0.787 176.305 175.510 0.012 0.000 1.433 106 N CA -0.087 52.949 53.050 -0.024 0.000 0.973 106 N CB 0.971 39.436 38.487 -0.036 0.000 1.304 106 N HN 0.511 nan 8.380 nan 0.000 0.507 107 E N 0.400 120.601 120.200 0.002 0.000 2.106 107 E HA -0.096 4.255 4.350 0.002 0.000 0.192 107 E C 1.678 178.326 176.600 0.079 0.000 0.984 107 E CA 0.880 57.317 56.400 0.062 0.000 0.806 107 E CB 0.207 29.833 29.700 -0.124 0.000 0.750 107 E HN 0.264 nan 8.360 nan 0.000 0.458 108 K N 0.495 120.910 120.400 0.026 0.000 2.127 108 K HA -0.218 4.103 4.320 0.002 0.000 0.208 108 K C 1.763 178.393 176.600 0.050 0.000 1.047 108 K CA 1.519 57.829 56.287 0.038 0.000 0.927 108 K CB -0.027 32.481 32.500 0.014 0.000 0.716 108 K HN 0.023 nan 8.250 nan 0.000 0.450 109 V N 1.018 120.948 119.914 0.028 0.000 2.273 109 V HA -0.214 3.907 4.120 0.002 0.000 0.242 109 V C 2.295 178.422 176.094 0.055 0.000 1.035 109 V CA 1.459 63.776 62.300 0.028 0.000 1.013 109 V CB -0.461 31.355 31.823 -0.012 0.000 0.652 109 V HN 0.288 nan 8.190 nan 0.000 0.452 110 L N 0.117 121.379 121.223 0.066 0.000 1.997 110 L HA -0.270 4.072 4.340 0.002 0.000 0.216 110 L C 2.715 179.631 176.870 0.077 0.000 1.074 110 L CA 2.333 57.213 54.840 0.068 0.000 0.763 110 L CB -1.186 40.931 42.059 0.097 0.000 0.890 110 L HN 0.403 nan 8.230 nan 0.000 0.434 111 T N -1.047 113.593 114.554 0.143 0.000 2.597 111 T HA -0.315 4.036 4.350 0.002 0.000 0.267 111 T C 1.775 176.560 174.700 0.141 0.000 1.053 111 T CA 2.003 64.189 62.100 0.143 0.000 1.165 111 T CB -0.283 68.698 68.868 0.189 0.000 0.863 111 T HN 0.420 nan 8.240 nan 0.000 0.427 112 E N 0.418 120.714 120.200 0.161 0.000 2.047 112 E HA -0.090 4.262 4.350 0.002 0.000 0.191 112 E C 2.359 179.072 176.600 0.189 0.000 0.987 112 E CA 0.869 57.404 56.400 0.224 0.000 0.799 112 E CB -0.190 29.594 29.700 0.140 0.000 0.752 112 E HN 0.501 nan 8.360 nan 0.000 0.449 113 I N 1.200 121.838 120.570 0.114 0.000 2.099 113 I HA -0.321 3.851 4.170 0.002 0.000 0.239 113 I C 2.608 178.777 176.117 0.087 0.000 1.066 113 I CA 1.162 62.520 61.300 0.097 0.000 1.324 113 I CB -0.410 37.629 38.000 0.065 0.000 1.037 113 I HN 0.185 nan 8.210 nan 0.000 0.401 114 I N 1.058 121.662 120.570 0.056 0.000 2.163 114 I HA -0.301 3.870 4.170 0.002 0.000 0.243 114 I C 2.811 178.947 176.117 0.032 0.000 1.085 114 I CA 1.535 62.851 61.300 0.026 0.000 1.347 114 I CB -0.592 37.397 38.000 -0.018 0.000 1.044 114 I HN 0.213 nan 8.210 nan 0.000 0.408 115 A N 0.568 123.413 122.820 0.041 0.000 2.015 115 A HA -0.174 4.148 4.320 0.002 0.000 0.219 115 A C 2.415 180.021 177.584 0.036 0.000 1.163 115 A CA 2.008 54.049 52.037 0.007 0.000 0.646 115 A CB -0.554 18.411 19.000 -0.059 0.000 0.806 115 A HN 0.550 nan 8.150 nan 0.000 0.448 116 S N -1.542 114.241 115.700 0.139 0.000 2.503 116 S HA 0.228 4.699 4.470 0.002 0.000 0.217 116 S C 0.748 175.429 174.600 0.136 0.000 0.999 116 S CA -0.337 57.976 58.200 0.189 0.000 0.914 116 S CB 0.006 63.414 63.200 0.347 0.000 0.782 116 S HN 0.314 nan 8.310 nan 0.000 0.520 117 R N 3.570 124.133 120.500 0.105 0.000 2.265 117 R HA 0.408 4.750 4.340 0.002 0.000 0.314 117 R C 0.659 176.999 176.300 0.066 0.000 1.053 117 R CA 0.103 56.255 56.100 0.086 0.000 0.931 117 R CB 0.712 31.059 30.300 0.079 0.000 1.024 117 R HN 0.487 nan 8.270 nan 0.000 0.457 118 T N 0.629 115.222 114.554 0.065 0.000 2.734 118 T HA 0.102 4.454 4.350 0.002 0.000 0.314 118 T C -1.494 173.231 174.700 0.043 0.000 1.057 118 T CA -1.267 60.864 62.100 0.052 0.000 1.047 118 T CB 0.651 69.549 68.868 0.051 0.000 0.991 118 T HN 0.307 nan 8.240 nan 0.000 0.540 119 P HA -0.097 nan 4.420 nan 0.000 0.216 119 P C 1.507 178.825 177.300 0.030 0.000 1.153 119 P CA 1.233 64.350 63.100 0.029 0.000 0.858 119 P CB 0.012 31.727 31.700 0.024 0.000 0.789 120 E N -0.197 120.022 120.200 0.032 0.000 2.097 120 E HA -0.257 4.095 4.350 0.002 0.000 0.196 120 E C 1.804 178.426 176.600 0.038 0.000 1.000 120 E CA 1.342 57.761 56.400 0.032 0.000 0.804 120 E CB -0.159 29.561 29.700 0.032 0.000 0.740 120 E HN 0.390 nan 8.360 nan 0.000 0.454 121 E N 0.150 120.377 120.200 0.044 0.000 2.047 121 E HA -0.167 4.184 4.350 0.002 0.000 0.191 121 E C 2.324 178.955 176.600 0.051 0.000 0.987 121 E CA 0.824 57.255 56.400 0.052 0.000 0.799 121 E CB -0.091 29.645 29.700 0.061 0.000 0.752 121 E HN 0.283 nan 8.360 nan 0.000 0.449 122 L N 0.770 122.018 121.223 0.041 0.000 2.046 122 L HA -0.169 4.173 4.340 0.002 0.000 0.208 122 L C 2.785 179.673 176.870 0.029 0.000 1.077 122 L CA 1.068 55.928 54.840 0.032 0.000 0.747 122 L CB -0.346 41.725 42.059 0.020 0.000 0.896 122 L HN 0.078 nan 8.230 nan 0.000 0.432 123 R N 0.264 120.780 120.500 0.027 0.000 2.094 123 R HA -0.238 4.104 4.340 0.002 0.000 0.239 123 R C 2.345 178.667 176.300 0.037 0.000 1.137 123 R CA 1.806 57.922 56.100 0.027 0.000 0.943 123 R CB -0.347 29.968 30.300 0.024 0.000 0.850 123 R HN 0.354 nan 8.270 nan 0.000 0.433 124 A N 0.940 123.785 122.820 0.043 0.000 1.883 124 A HA -0.179 4.143 4.320 0.002 0.000 0.217 124 A C 2.207 179.833 177.584 0.069 0.000 1.186 124 A CA 1.746 53.813 52.037 0.051 0.000 0.624 124 A CB -0.630 18.400 19.000 0.050 0.000 0.822 124 A HN 0.406 nan 8.150 nan 0.000 0.444 125 I N -0.371 120.246 120.570 0.079 0.000 2.118 125 I HA -0.340 3.832 4.170 0.002 0.000 0.241 125 I C 2.531 178.727 176.117 0.133 0.000 1.070 125 I CA 1.924 63.291 61.300 0.112 0.000 1.327 125 I CB -0.345 37.717 38.000 0.103 0.000 1.034 125 I HN 0.310 nan 8.210 nan 0.000 0.405 126 K N 0.186 120.632 120.400 0.076 0.000 2.044 126 K HA -0.301 4.020 4.320 0.002 0.000 0.210 126 K C 2.165 178.826 176.600 0.102 0.000 1.049 126 K CA 1.802 58.126 56.287 0.062 0.000 0.927 126 K CB -0.340 32.168 32.500 0.013 0.000 0.713 126 K HN 0.414 nan 8.250 nan 0.000 0.443 127 Q N 0.904 120.751 119.800 0.077 0.000 2.014 127 Q HA -0.189 4.152 4.340 0.002 0.000 0.207 127 Q C 2.069 178.119 176.000 0.083 0.000 0.993 127 Q CA 2.135 57.979 55.803 0.068 0.000 0.850 127 Q CB -0.007 28.760 28.738 0.047 0.000 0.916 127 Q HN 0.154 nan 8.270 nan 0.000 0.417 128 V N 0.312 120.277 119.914 0.084 0.000 2.515 128 V HA -0.235 3.887 4.120 0.002 0.000 0.250 128 V C 2.047 178.192 176.094 0.085 0.000 1.058 128 V CA 1.775 64.111 62.300 0.060 0.000 1.064 128 V CB -0.994 30.858 31.823 0.048 0.000 0.675 128 V HN 0.438 nan 8.190 nan 0.000 0.461 129 Y N 1.464 121.793 120.300 0.048 0.000 2.128 129 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 129 Y C 2.692 178.653 175.900 0.102 0.000 1.154 129 Y CA 2.398 60.571 58.100 0.120 0.000 1.149 129 Y CB -0.072 38.466 38.460 0.130 0.000 0.976 129 Y HN 0.404 nan 8.280 nan 0.000 0.505 130 E N -0.192 120.218 120.200 0.350 0.000 2.072 130 E HA -0.236 4.116 4.350 0.002 0.000 0.190 130 E C 2.185 178.825 176.600 0.066 0.000 0.982 130 E CA 1.138 57.668 56.400 0.216 0.000 0.803 130 E CB -0.261 29.542 29.700 0.172 0.000 0.755 130 E HN 0.652 nan 8.360 nan 0.000 0.453 131 E N -0.022 120.193 120.200 0.024 0.000 2.118 131 E HA -0.253 4.098 4.350 0.002 0.000 0.195 131 E C 1.852 178.382 176.600 -0.116 0.000 0.992 131 E CA 1.426 57.806 56.400 -0.033 0.000 0.804 131 E CB 0.099 29.785 29.700 -0.024 0.000 0.741 131 E HN 0.132 nan 8.360 nan 0.000 0.458 132 E N -0.762 119.294 120.200 -0.239 0.000 2.060 132 E HA -0.096 4.256 4.350 0.002 0.000 0.189 132 E C 1.081 177.353 176.600 -0.547 0.000 0.974 132 E CA 1.102 57.201 56.400 -0.500 0.000 0.808 132 E CB -0.086 29.117 29.700 -0.828 0.000 0.768 132 E HN 0.320 nan 8.360 nan 0.000 0.453 133 Y N -1.063 119.152 120.300 -0.143 0.000 2.462 133 Y HA 0.323 4.874 4.550 0.002 0.000 0.261 133 Y C 1.705 177.551 175.900 -0.090 0.000 1.146 133 Y CA 0.429 58.413 58.100 -0.194 0.000 1.283 133 Y CB 0.622 38.785 38.460 -0.496 0.000 1.090 133 Y HN 0.216 nan 8.280 nan 0.000 0.526 134 G N -0.507 108.338 108.800 0.075 0.000 2.396 134 G HA2 -0.330 3.631 3.960 0.002 0.000 0.242 134 G HA3 -0.330 3.631 3.960 0.002 0.000 0.242 134 G C 0.726 175.688 174.900 0.103 0.000 1.069 134 G CA 0.534 45.678 45.100 0.074 0.000 0.633 134 G HN 0.393 nan 8.290 nan 0.000 0.517 135 S N -0.127 115.665 115.700 0.153 0.000 2.617 135 S HA 0.661 5.133 4.470 0.002 0.000 0.283 135 S C 0.336 175.124 174.600 0.313 0.000 1.189 135 S CA 0.786 59.102 58.200 0.194 0.000 1.036 135 S CB 1.500 64.809 63.200 0.182 0.000 1.014 135 S HN 0.990 nan 8.310 nan 0.000 0.522 136 S N 3.037 118.851 115.700 0.190 0.000 2.513 136 S HA 0.245 4.716 4.470 0.002 0.000 0.276 136 S C 1.238 175.806 174.600 -0.052 0.000 1.254 136 S CA -0.802 57.481 58.200 0.140 0.000 1.053 136 S CB 0.559 63.794 63.200 0.059 0.000 0.958 136 S HN 0.711 nan 8.310 nan 0.000 0.491 137 L N 5.921 126.939 121.223 -0.341 0.000 2.030 137 L HA -0.227 4.114 4.340 0.002 0.000 0.222 137 L C 2.195 178.843 176.870 -0.370 0.000 1.082 137 L CA 2.335 56.701 54.840 -0.791 0.000 0.785 137 L CB -1.190 40.474 42.059 -0.658 0.000 0.895 137 L HN 0.895 nan 8.230 nan 0.000 0.439 138 E N -0.996 119.084 120.200 -0.199 0.000 2.085 138 E HA -0.243 4.108 4.350 0.002 0.000 0.194 138 E C 1.731 178.273 176.600 -0.097 0.000 0.994 138 E CA 1.452 57.776 56.400 -0.126 0.000 0.801 138 E CB -0.476 29.178 29.700 -0.076 0.000 0.743 138 E HN 0.646 nan 8.360 nan 0.000 0.453 139 D N 1.227 121.585 120.400 -0.071 0.000 2.149 139 D HA -0.115 4.526 4.640 0.002 0.000 0.201 139 D C 1.583 177.861 176.300 -0.036 0.000 0.972 139 D CA 0.778 54.755 54.000 -0.038 0.000 0.835 139 D CB -0.348 40.447 40.800 -0.008 0.000 0.966 139 D HN 0.095 nan 8.370 nan 0.000 0.476 140 D N 0.751 121.124 120.400 -0.045 0.000 2.123 140 D HA -0.113 4.528 4.640 0.002 0.000 0.196 140 D C 2.345 178.614 176.300 -0.051 0.000 0.992 140 D CA 0.527 54.511 54.000 -0.027 0.000 0.833 140 D CB -0.179 40.637 40.800 0.027 0.000 0.954 140 D HN 0.072 nan 8.370 nan 0.000 0.455 141 V N 0.929 120.783 119.914 -0.098 0.000 2.255 141 V HA -0.244 3.877 4.120 0.002 0.000 0.247 141 V C 2.758 178.824 176.094 -0.047 0.000 1.051 141 V CA 1.180 63.433 62.300 -0.078 0.000 1.018 141 V CB -0.700 31.054 31.823 -0.115 0.000 0.641 141 V HN 0.041 nan 8.190 nan 0.000 0.445 142 V N 1.106 120.989 119.914 -0.051 0.000 2.231 142 V HA -0.310 3.811 4.120 0.002 0.000 0.250 142 V C 2.716 178.800 176.094 -0.017 0.000 1.058 142 V CA 2.533 64.813 62.300 -0.033 0.000 1.022 142 V CB -1.739 30.064 31.823 -0.033 0.000 0.640 142 V HN 0.628 nan 8.190 nan 0.000 0.445 143 G N -0.911 107.880 108.800 -0.016 0.000 2.556 143 G HA2 -0.341 3.621 3.960 0.002 0.000 0.220 143 G HA3 -0.341 3.621 3.960 0.002 0.000 0.220 143 G C 1.077 175.976 174.900 -0.002 0.000 1.156 143 G CA 1.479 46.574 45.100 -0.008 0.000 0.766 143 G HN 0.568 nan 8.290 nan 0.000 0.583 144 D N -0.484 119.918 120.400 0.002 0.000 2.525 144 D HA 0.291 4.932 4.640 0.002 0.000 0.229 144 D C 0.792 177.116 176.300 0.040 0.000 1.202 144 D CA 0.207 54.214 54.000 0.013 0.000 0.828 144 D CB 0.330 41.133 40.800 0.006 0.000 1.008 144 D HN 0.404 nan 8.370 nan 0.000 0.493 145 T N -4.230 110.353 114.554 0.048 0.000 2.804 145 T HA 0.801 5.152 4.350 0.002 0.000 0.290 145 T C -0.303 174.451 174.700 0.090 0.000 1.099 145 T CA -0.746 61.419 62.100 0.109 0.000 1.011 145 T CB 1.952 70.928 68.868 0.179 0.000 1.291 145 T HN -0.208 nan 8.240 nan 0.000 0.523 146 S N -0.921 114.872 115.700 0.155 0.000 2.546 146 S HA 0.804 5.275 4.470 0.002 0.000 0.274 146 S C 0.562 175.221 174.600 0.098 0.000 1.121 146 S CA -0.114 58.137 58.200 0.086 0.000 0.887 146 S CB 1.139 64.366 63.200 0.045 0.000 1.094 146 S HN 1.822 nan 8.310 nan 0.000 0.474 147 G N 1.447 110.252 108.800 0.009 0.000 2.582 147 G HA2 -0.334 3.627 3.960 0.002 0.000 0.288 147 G HA3 -0.334 3.627 3.960 0.002 0.000 0.288 147 G C 0.292 175.181 174.900 -0.018 0.000 1.247 147 G CA 0.819 45.884 45.100 -0.059 0.000 0.972 147 G HN 0.709 nan 8.290 nan 0.000 0.557 148 Y N -0.391 119.951 120.300 0.070 0.000 2.333 148 Y HA -0.003 4.548 4.550 0.003 0.000 0.290 148 Y C 2.593 178.552 175.900 0.098 0.000 1.144 148 Y CA 2.113 60.251 58.100 0.063 0.000 1.228 148 Y CB -0.804 37.690 38.460 0.058 0.000 0.985 148 Y HN 0.566 nan 8.280 nan 0.000 0.542 149 Y N 1.018 121.408 120.300 0.151 0.000 2.070 149 Y HA -0.354 4.197 4.550 0.002 0.000 0.280 149 Y C 2.707 178.636 175.900 0.047 0.000 1.148 149 Y CA 2.306 60.453 58.100 0.078 0.000 1.125 149 Y CB -0.808 37.680 38.460 0.047 0.000 0.975 149 Y HN 0.195 nan 8.280 nan 0.000 0.492 150 Q N 0.098 119.911 119.800 0.020 0.000 2.082 150 Q HA -0.362 3.979 4.340 0.002 0.000 0.211 150 Q C 2.256 178.193 176.000 -0.105 0.000 1.002 150 Q CA 2.404 58.148 55.803 -0.099 0.000 0.868 150 Q CB -0.212 28.529 28.738 0.005 0.000 0.931 150 Q HN 0.356 nan 8.270 nan 0.000 0.414 151 R N 0.184 120.674 120.500 -0.017 0.000 2.136 151 R HA -0.192 4.150 4.340 0.002 0.000 0.242 151 R C 2.219 178.509 176.300 -0.018 0.000 1.131 151 R CA 2.408 58.515 56.100 0.012 0.000 0.937 151 R CB -0.795 29.577 30.300 0.120 0.000 0.863 151 R HN 0.480 nan 8.270 nan 0.000 0.435 152 M N -0.256 119.330 119.600 -0.022 0.000 2.175 152 M HA -0.091 4.390 4.480 0.002 0.000 0.264 152 M C 1.760 177.990 176.300 -0.117 0.000 1.063 152 M CA 1.431 56.704 55.300 -0.044 0.000 1.119 152 M CB -0.001 32.593 32.600 -0.011 0.000 1.377 152 M HN 0.132 nan 8.290 nan 0.000 0.415 153 L N -0.586 120.491 121.223 -0.243 0.000 2.079 153 L HA -0.233 4.108 4.340 0.002 0.000 0.210 153 L C 2.273 179.058 176.870 -0.143 0.000 1.081 153 L CA 1.008 55.705 54.840 -0.240 0.000 0.752 153 L CB -0.858 40.980 42.059 -0.369 0.000 0.896 153 L HN 0.181 nan 8.230 nan 0.000 0.433 154 V N -0.858 118.983 119.914 -0.121 0.000 2.407 154 V HA -0.243 3.879 4.120 0.002 0.000 0.248 154 V C 2.417 178.483 176.094 -0.046 0.000 1.055 154 V CA 1.461 63.716 62.300 -0.075 0.000 1.049 154 V CB -0.361 31.427 31.823 -0.060 0.000 0.662 154 V HN 0.203 nan 8.190 nan 0.000 0.455 155 V N -0.033 119.861 119.914 -0.033 0.000 2.237 155 V HA -0.260 3.862 4.120 0.002 0.000 0.245 155 V C 2.354 178.443 176.094 -0.009 0.000 1.046 155 V CA 2.125 64.421 62.300 -0.008 0.000 1.007 155 V CB -0.607 31.226 31.823 0.016 0.000 0.638 155 V HN 0.434 nan 8.190 nan 0.000 0.445 156 L N -0.710 120.502 121.223 -0.019 0.000 2.043 156 L HA -0.226 4.115 4.340 0.002 0.000 0.212 156 L C 2.427 179.286 176.870 -0.019 0.000 1.075 156 L CA 1.239 56.070 54.840 -0.015 0.000 0.752 156 L CB -0.706 41.334 42.059 -0.031 0.000 0.891 156 L HN 0.326 nan 8.230 nan 0.000 0.432 157 L N -0.235 120.965 121.223 -0.038 0.000 2.456 157 L HA -0.148 4.193 4.340 0.002 0.000 0.224 157 L C 2.470 179.324 176.870 -0.027 0.000 1.148 157 L CA 1.407 56.223 54.840 -0.040 0.000 0.825 157 L CB -0.667 41.352 42.059 -0.067 0.000 0.937 157 L HN 0.280 nan 8.230 nan 0.000 0.450 158 Q N 0.273 120.062 119.800 -0.019 0.000 2.369 158 Q HA 0.154 4.495 4.340 0.002 0.000 0.206 158 Q C 1.119 177.117 176.000 -0.002 0.000 0.963 158 Q CA 0.733 56.529 55.803 -0.011 0.000 0.894 158 Q CB -0.541 28.193 28.738 -0.007 0.000 0.965 158 Q HN 0.439 nan 8.270 nan 0.000 0.475 159 A N 2.285 125.106 122.820 0.001 0.000 2.136 159 A HA -0.196 4.125 4.320 0.002 0.000 0.274 159 A C 0.135 177.724 177.584 0.008 0.000 1.388 159 A CA 0.781 52.822 52.037 0.008 0.000 0.741 159 A CB -1.886 17.121 19.000 0.011 0.000 1.173 159 A HN 0.397 nan 8.150 nan 0.000 0.329 160 N N 0.087 118.792 118.700 0.008 0.000 2.622 160 N HA 0.089 4.831 4.740 0.002 0.000 0.293 160 N C -0.359 175.155 175.510 0.006 0.000 1.788 160 N CA -0.286 52.767 53.050 0.006 0.000 0.860 160 N CB 0.543 39.032 38.487 0.003 0.000 1.388 160 N HN 0.745 nan 8.380 nan 0.000 0.496 161 R N 0.371 120.877 120.500 0.009 0.000 2.490 161 R HA 0.180 4.522 4.340 0.002 0.000 0.280 161 R C -0.513 175.784 176.300 -0.004 0.000 1.077 161 R CA -0.507 55.597 56.100 0.007 0.000 1.065 161 R CB 0.753 31.062 30.300 0.015 0.000 1.003 161 R HN 0.039 nan 8.270 nan 0.000 0.470 162 D N 4.884 125.274 120.400 -0.018 0.000 2.502 162 D HA -0.002 4.640 4.640 0.002 0.000 0.249 162 D C -1.750 174.538 176.300 -0.019 0.000 1.188 162 D CA -0.541 53.441 54.000 -0.030 0.000 0.890 162 D CB 0.278 41.040 40.800 -0.063 0.000 1.140 162 D HN 0.274 nan 8.370 nan 0.000 0.505 163 P HA 0.108 nan 4.420 nan 0.000 0.274 163 P C -0.401 176.895 177.300 -0.006 0.000 1.256 163 P CA -0.513 62.584 63.100 -0.005 0.000 0.795 163 P CB 1.010 32.709 31.700 -0.002 0.000 1.038 164 D N -0.013 120.388 120.400 0.001 0.000 2.336 164 D HA 0.419 5.061 4.640 0.002 0.000 0.249 164 D C 0.054 176.356 176.300 0.003 0.000 1.213 164 D CA 0.437 54.439 54.000 0.004 0.000 0.870 164 D CB 0.863 41.668 40.800 0.009 0.000 1.076 164 D HN 0.410 nan 8.370 nan 0.000 0.483 165 A N 1.325 124.145 122.820 0.001 0.000 2.552 165 A HA 0.712 5.034 4.320 0.002 0.000 0.288 165 A C 0.396 177.985 177.584 0.008 0.000 1.193 165 A CA -0.571 51.468 52.037 0.003 0.000 0.713 165 A CB 0.846 19.846 19.000 -0.000 0.000 1.305 165 A HN 0.420 nan 8.150 nan 0.000 0.424 166 G N 0.444 109.249 108.800 0.008 0.000 2.721 166 G HA2 0.290 4.252 3.960 0.002 0.000 0.291 166 G HA3 0.290 4.252 3.960 0.002 0.000 0.291 166 G C -0.031 174.881 174.900 0.020 0.000 0.451 166 G CA 0.839 45.947 45.100 0.012 0.000 1.150 166 G HN 1.163 nan 8.290 nan 0.000 0.217 167 I N 0.553 121.143 120.570 0.034 0.000 2.312 167 I HA 0.216 4.387 4.170 0.002 0.000 0.291 167 I C 0.439 176.594 176.117 0.063 0.000 1.031 167 I CA -1.767 59.572 61.300 0.065 0.000 1.293 167 I CB 1.279 39.359 38.000 0.133 0.000 1.403 167 I HN 0.192 nan 8.210 nan 0.000 0.484 168 D N 4.885 125.321 120.400 0.060 0.000 6.367 168 D HA -0.203 4.439 4.640 0.002 0.000 0.247 168 D C 1.325 177.669 176.300 0.072 0.000 1.439 168 D CA 0.675 54.711 54.000 0.059 0.000 1.334 168 D CB 0.055 40.888 40.800 0.054 0.000 1.501 168 D HN 0.776 nan 8.370 nan 0.000 0.855 169 E N 0.825 121.049 120.200 0.040 0.000 2.273 169 E HA -0.278 4.074 4.350 0.002 0.000 0.198 169 E C 1.763 178.381 176.600 0.029 0.000 1.002 169 E CA 0.935 57.350 56.400 0.025 0.000 0.828 169 E CB 0.201 29.906 29.700 0.008 0.000 0.747 169 E HN 0.537 nan 8.360 nan 0.000 0.491 170 A N 0.692 123.532 122.820 0.034 0.000 1.858 170 A HA -0.258 4.064 4.320 0.002 0.000 0.216 170 A C 2.062 179.679 177.584 0.055 0.000 1.190 170 A CA 1.656 53.714 52.037 0.035 0.000 0.617 170 A CB -0.555 18.460 19.000 0.025 0.000 0.827 170 A HN 0.294 nan 8.150 nan 0.000 0.443 171 Q N -0.485 119.364 119.800 0.082 0.000 2.224 171 Q HA -0.086 4.255 4.340 0.002 0.000 0.203 171 Q C 1.934 178.046 176.000 0.187 0.000 0.970 171 Q CA 1.314 57.191 55.803 0.124 0.000 0.865 171 Q CB -0.225 28.568 28.738 0.093 0.000 0.922 171 Q HN 0.453 nan 8.270 nan 0.000 0.445 172 V N 0.783 120.799 119.914 0.170 0.000 2.282 172 V HA -0.317 3.805 4.120 0.002 0.000 0.249 172 V C 1.991 178.085 176.094 0.001 0.000 1.057 172 V CA 2.282 64.571 62.300 -0.017 0.000 1.032 172 V CB -0.511 31.260 31.823 -0.088 0.000 0.645 172 V HN 0.425 nan 8.190 nan 0.000 0.447 173 E N -0.737 119.477 120.200 0.022 0.000 2.072 173 E HA -0.223 4.128 4.350 0.002 0.000 0.191 173 E C 2.439 179.063 176.600 0.040 0.000 0.985 173 E CA 1.103 57.516 56.400 0.021 0.000 0.801 173 E CB -0.075 29.631 29.700 0.011 0.000 0.750 173 E HN 0.635 nan 8.360 nan 0.000 0.452 174 Q N 0.327 120.158 119.800 0.051 0.000 2.061 174 Q HA -0.200 4.142 4.340 0.002 0.000 0.204 174 Q C 1.746 177.795 176.000 0.081 0.000 0.984 174 Q CA 1.486 57.326 55.803 0.062 0.000 0.846 174 Q CB -0.036 28.738 28.738 0.059 0.000 0.902 174 Q HN 0.267 nan 8.270 nan 0.000 0.421 175 D N 0.131 120.585 120.400 0.091 0.000 2.117 175 D HA -0.089 4.553 4.640 0.002 0.000 0.198 175 D C 1.749 178.117 176.300 0.113 0.000 0.982 175 D CA 1.224 55.285 54.000 0.101 0.000 0.828 175 D CB -0.242 40.637 40.800 0.132 0.000 0.967 175 D HN 0.234 nan 8.370 nan 0.000 0.464 176 A N 1.013 123.892 122.820 0.098 0.000 1.883 176 A HA -0.248 4.074 4.320 0.002 0.000 0.217 176 A C 2.106 179.818 177.584 0.214 0.000 1.186 176 A CA 1.450 53.595 52.037 0.181 0.000 0.624 176 A CB -0.569 18.504 19.000 0.121 0.000 0.822 176 A HN 0.097 nan 8.150 nan 0.000 0.444 177 Q N -0.639 119.245 119.800 0.140 0.000 2.062 177 Q HA -0.257 4.084 4.340 0.002 0.000 0.209 177 Q C 2.411 178.518 176.000 0.179 0.000 0.996 177 Q CA 2.134 58.037 55.803 0.166 0.000 0.859 177 Q CB -0.701 28.102 28.738 0.109 0.000 0.920 177 Q HN 0.674 nan 8.270 nan 0.000 0.415 178 A N 0.164 123.068 122.820 0.141 0.000 2.014 178 A HA -0.068 4.253 4.320 0.002 0.000 0.218 178 A C 2.195 179.874 177.584 0.157 0.000 1.163 178 A CA 0.719 52.828 52.037 0.119 0.000 0.652 178 A CB -0.460 18.610 19.000 0.118 0.000 0.808 178 A HN 0.339 nan 8.150 nan 0.000 0.449 179 L N -1.818 119.561 121.223 0.260 0.000 2.156 179 L HA -0.103 4.238 4.340 0.002 0.000 0.208 179 L C 2.424 179.545 176.870 0.418 0.000 1.095 179 L CA 1.049 56.129 54.840 0.399 0.000 0.770 179 L CB -0.599 41.761 42.059 0.502 0.000 0.914 179 L HN 0.485 nan 8.230 nan 0.000 0.439 180 F N 1.554 121.653 119.950 0.248 0.000 2.046 180 F HA -0.262 4.266 4.527 0.003 0.000 0.297 180 F C 2.580 178.314 175.800 -0.109 0.000 1.123 180 F CA 1.701 59.715 58.000 0.023 0.000 1.199 180 F CB -0.588 38.301 39.000 -0.185 0.000 0.972 180 F HN 0.061 nan 8.300 nan 0.000 0.474 181 Q N 0.261 119.763 119.800 -0.496 0.000 2.045 181 Q HA -0.207 4.135 4.340 0.002 0.000 0.206 181 Q C 2.381 178.102 176.000 -0.464 0.000 0.991 181 Q CA 1.895 57.371 55.803 -0.545 0.000 0.851 181 Q CB -0.745 27.811 28.738 -0.304 0.000 0.911 181 Q HN 0.532 nan 8.270 nan 0.000 0.418 182 A N 0.884 123.448 122.820 -0.426 0.000 2.125 182 A HA -0.068 4.254 4.320 0.002 0.000 0.219 182 A C 2.131 178.743 177.584 -1.621 0.000 1.156 182 A CA 1.386 53.001 52.037 -0.704 0.000 0.671 182 A CB -0.875 17.909 19.000 -0.360 0.000 0.794 182 A HN 0.484 nan 8.150 nan 0.000 0.459 183 G N -0.388 107.564 108.800 -1.414 0.000 2.434 183 G HA2 -0.168 3.793 3.960 0.002 0.000 0.214 183 G HA3 -0.168 3.793 3.960 0.002 0.000 0.214 183 G C 1.326 175.945 174.900 -0.467 0.000 1.202 183 G CA 0.750 45.280 45.100 -0.950 0.000 0.788 183 G HN 0.465 nan 8.290 nan 0.000 0.539 184 E N 0.210 120.198 120.200 -0.353 0.000 2.169 184 E HA -0.144 4.208 4.350 0.002 0.000 0.202 184 E C 1.728 178.203 176.600 -0.210 0.000 1.016 184 E CA 0.808 57.062 56.400 -0.244 0.000 0.817 184 E CB -0.246 29.241 29.700 -0.355 0.000 0.736 184 E HN 0.287 nan 8.360 nan 0.000 0.462 185 L N 0.991 122.041 121.223 -0.288 0.000 2.779 185 L HA 0.105 4.446 4.340 0.002 0.000 0.239 185 L C 0.693 177.475 176.870 -0.147 0.000 1.245 185 L CA 0.244 54.970 54.840 -0.190 0.000 1.064 185 L CB -0.515 41.443 42.059 -0.168 0.000 1.350 185 L HN -0.029 nan 8.230 nan 0.000 0.455 186 K N -0.326 119.984 120.400 -0.151 0.000 3.012 186 K HA -0.256 4.066 4.320 0.002 0.000 0.259 186 K C -0.448 176.209 176.600 0.095 0.000 0.989 186 K CA 0.507 56.777 56.287 -0.028 0.000 0.728 186 K CB -1.242 31.273 32.500 0.025 0.000 1.260 186 K HN 0.500 nan 8.250 nan 0.000 0.480 187 W N -1.971 119.308 121.300 -0.036 0.000 7.079 187 W HA -0.254 4.407 4.660 0.002 0.000 0.397 187 W C 1.224 177.821 176.519 0.130 0.000 1.452 187 W CA 0.773 58.094 57.345 -0.039 0.000 1.146 187 W CB -1.957 27.325 29.460 -0.298 0.000 2.599 187 W HN 0.460 nan 8.180 nan 0.000 1.669 188 G N -0.846 108.076 108.800 0.204 0.000 3.502 188 G HA2 0.377 4.339 3.960 0.002 0.000 0.267 188 G HA3 0.377 4.339 3.960 0.002 0.000 0.267 188 G C 0.011 174.989 174.900 0.130 0.000 1.090 188 G CA 0.368 45.572 45.100 0.173 0.000 0.795 188 G HN 0.131 nan 8.290 nan 0.000 0.535 189 T N 0.807 115.444 114.554 0.139 0.000 2.933 189 T HA 0.349 4.700 4.350 0.002 0.000 0.305 189 T C -1.042 173.709 174.700 0.085 0.000 1.092 189 T CA -0.517 61.629 62.100 0.078 0.000 1.008 189 T CB 1.952 70.837 68.868 0.029 0.000 1.102 189 T HN 0.209 nan 8.240 nan 0.000 0.469 190 D N 2.014 122.410 120.400 -0.007 0.000 2.737 190 D HA -0.145 4.496 4.640 0.002 0.000 0.238 190 D C 0.706 176.803 176.300 -0.338 0.000 1.157 190 D CA 0.607 54.557 54.000 -0.083 0.000 0.694 190 D CB -0.356 40.442 40.800 -0.004 0.000 1.021 190 D HN 0.674 nan 8.370 nan 0.000 0.420 191 E N 0.583 120.373 120.200 -0.683 0.000 2.072 191 E HA -0.166 4.185 4.350 0.002 0.000 0.191 191 E C 1.770 177.685 176.600 -1.141 0.000 0.985 191 E CA 0.724 56.226 56.400 -1.496 0.000 0.801 191 E CB 0.093 28.620 29.700 -1.955 0.000 0.750 191 E HN 0.274 nan 8.360 nan 0.000 0.452 192 E N 0.162 119.998 120.200 -0.608 0.000 2.532 192 E HA -0.359 3.993 4.350 0.002 0.000 0.249 192 E C 1.795 178.293 176.600 -0.169 0.000 1.129 192 E CA 2.067 58.342 56.400 -0.208 0.000 1.173 192 E CB -0.187 29.467 29.700 -0.077 0.000 1.007 192 E HN 0.045 nan 8.360 nan 0.000 0.460 193 K N -0.949 119.328 120.400 -0.206 0.000 2.262 193 K HA 0.043 4.365 4.320 0.002 0.000 0.200 193 K C 1.933 178.587 176.600 0.089 0.000 1.058 193 K CA 0.828 57.097 56.287 -0.029 0.000 0.974 193 K CB -0.337 32.186 32.500 0.037 0.000 0.910 193 K HN 0.201 nan 8.250 nan 0.000 0.484 194 F N -0.333 119.720 119.950 0.172 0.000 2.325 194 F HA 0.149 4.678 4.527 0.003 0.000 0.299 194 F C 1.483 177.502 175.800 0.365 0.000 1.090 194 F CA 0.488 58.672 58.000 0.306 0.000 1.392 194 F CB -0.893 38.477 39.000 0.616 0.000 1.053 194 F HN -0.154 nan 8.300 nan 0.000 0.521 195 I N 1.480 122.176 120.570 0.210 0.000 2.151 195 I HA -0.329 3.843 4.170 0.002 0.000 0.243 195 I C 2.562 178.824 176.117 0.241 0.000 1.080 195 I CA 2.210 63.654 61.300 0.239 0.000 1.339 195 I CB -0.926 37.054 38.000 -0.033 0.000 1.039 195 I HN 0.369 nan 8.210 nan 0.000 0.409 196 T N 0.083 114.725 114.554 0.147 0.000 2.777 196 T HA -0.106 4.245 4.350 0.002 0.000 0.266 196 T C 1.881 176.661 174.700 0.133 0.000 1.040 196 T CA 1.050 63.218 62.100 0.113 0.000 1.141 196 T CB -0.701 68.205 68.868 0.063 0.000 0.868 196 T HN 0.246 nan 8.240 nan 0.000 0.444 197 I N 0.552 121.208 120.570 0.144 0.000 2.151 197 I HA -0.176 3.996 4.170 0.002 0.000 0.243 197 I C 2.045 178.205 176.117 0.072 0.000 1.080 197 I CA 1.759 63.097 61.300 0.063 0.000 1.339 197 I CB -0.517 37.464 38.000 -0.032 0.000 1.039 197 I HN 0.171 nan 8.210 nan 0.000 0.409 198 F N -0.059 119.988 119.950 0.161 0.000 2.743 198 F HA 0.128 4.657 4.527 0.002 0.000 0.297 198 F C 2.233 178.076 175.800 0.072 0.000 1.131 198 F CA 0.658 58.728 58.000 0.117 0.000 1.426 198 F CB -0.443 38.608 39.000 0.086 0.000 1.116 198 F HN -0.029 nan 8.300 nan 0.000 0.583 199 G N -0.949 107.999 108.800 0.246 0.000 2.743 199 G HA2 -0.019 3.943 3.960 0.002 0.000 0.206 199 G HA3 -0.019 3.943 3.960 0.002 0.000 0.206 199 G C 1.544 176.493 174.900 0.082 0.000 1.115 199 G CA 0.889 46.071 45.100 0.136 0.000 0.782 199 G HN 0.342 nan 8.290 nan 0.000 0.524 200 T N -1.941 112.657 114.554 0.072 0.000 2.955 200 T HA 0.304 4.655 4.350 0.002 0.000 0.251 200 T C 1.095 175.800 174.700 0.009 0.000 1.002 200 T CA -0.402 61.717 62.100 0.032 0.000 0.970 200 T CB 0.446 69.326 68.868 0.019 0.000 1.091 200 T HN -0.076 nan 8.240 nan 0.000 0.495 201 R N 3.147 123.659 120.500 0.020 0.000 2.863 201 R HA 0.399 4.741 4.340 0.002 0.000 0.273 201 R C 0.876 177.182 176.300 0.010 0.000 1.057 201 R CA 0.216 56.308 56.100 -0.013 0.000 1.191 201 R CB 0.138 30.471 30.300 0.056 0.000 1.104 201 R HN 0.629 nan 8.270 nan 0.000 0.519 202 S N -1.056 114.646 115.700 0.003 0.000 2.652 202 S HA 0.122 4.594 4.470 0.002 0.000 0.270 202 S C 1.564 176.176 174.600 0.019 0.000 1.243 202 S CA -0.883 57.329 58.200 0.020 0.000 0.999 202 S CB 1.084 64.293 63.200 0.015 0.000 0.973 202 S HN 0.259 nan 8.310 nan 0.000 0.544 203 V N 1.863 121.783 119.914 0.009 0.000 2.250 203 V HA -0.207 3.914 4.120 0.002 0.000 0.250 203 V C 2.670 178.734 176.094 -0.050 0.000 1.060 203 V CA 2.570 64.864 62.300 -0.011 0.000 1.030 203 V CB -1.475 30.355 31.823 0.012 0.000 0.643 203 V HN 1.061 nan 8.190 nan 0.000 0.445 204 S N -2.035 113.652 115.700 -0.021 0.000 2.575 204 S HA -0.022 4.450 4.470 0.002 0.000 0.215 204 S C 1.598 176.179 174.600 -0.031 0.000 0.966 204 S CA 0.554 58.731 58.200 -0.039 0.000 0.911 204 S CB -0.375 62.817 63.200 -0.013 0.000 0.780 204 S HN 0.735 nan 8.310 nan 0.000 0.514 205 H N 2.450 121.457 119.070 -0.104 0.000 2.256 205 H HA 0.133 4.690 4.556 0.002 0.000 0.299 205 H C 1.800 176.992 175.328 -0.227 0.000 1.071 205 H CA 2.076 58.048 56.048 -0.126 0.000 1.280 205 H CB -0.566 29.136 29.762 -0.099 0.000 1.370 205 H HN 0.274 nan 8.280 nan 0.000 0.490 206 L N 0.021 121.096 121.223 -0.246 0.000 2.081 206 L HA -0.255 4.087 4.340 0.002 0.000 0.212 206 L C 2.734 178.974 176.870 -1.050 0.000 1.080 206 L CA 1.701 56.137 54.840 -0.673 0.000 0.754 206 L CB -0.382 41.340 42.059 -0.563 0.000 0.893 206 L HN 0.341 nan 8.230 nan 0.000 0.433 207 R N -0.422 119.746 120.500 -0.554 0.000 2.083 207 R HA -0.153 4.189 4.340 0.002 0.000 0.237 207 R C 2.369 178.547 176.300 -0.205 0.000 1.137 207 R CA 1.017 56.930 56.100 -0.311 0.000 0.951 207 R CB -0.287 29.950 30.300 -0.104 0.000 0.851 207 R HN 0.214 nan 8.270 nan 0.000 0.434 208 K N 0.642 120.917 120.400 -0.209 0.000 2.000 208 K HA -0.171 4.150 4.320 0.002 0.000 0.218 208 K C 2.189 178.677 176.600 -0.187 0.000 1.053 208 K CA 1.450 57.632 56.287 -0.175 0.000 0.946 208 K CB -0.844 31.541 32.500 -0.191 0.000 0.723 208 K HN 0.048 nan 8.250 nan 0.000 0.446 209 V N 1.409 121.113 119.914 -0.350 0.000 2.277 209 V HA -0.280 3.841 4.120 0.002 0.000 0.253 209 V C 2.351 178.466 176.094 0.034 0.000 1.067 209 V CA 2.042 64.195 62.300 -0.245 0.000 1.047 209 V CB -0.628 30.952 31.823 -0.404 0.000 0.649 209 V HN 0.113 nan 8.190 nan 0.000 0.447 210 F N 0.296 120.230 119.950 -0.026 0.000 2.216 210 F HA -0.106 4.422 4.527 0.002 0.000 0.300 210 F C 2.299 178.150 175.800 0.084 0.000 1.085 210 F CA 0.876 58.890 58.000 0.023 0.000 1.326 210 F CB -1.130 37.865 39.000 -0.008 0.000 1.027 210 F HN 0.284 nan 8.300 nan 0.000 0.497 211 D N 0.205 120.729 120.400 0.207 0.000 2.077 211 D HA -0.150 4.492 4.640 0.002 0.000 0.196 211 D C 2.221 178.587 176.300 0.110 0.000 0.986 211 D CA 1.103 55.183 54.000 0.133 0.000 0.829 211 D CB -0.315 40.521 40.800 0.060 0.000 0.983 211 D HN 0.048 nan 8.370 nan 0.000 0.453 212 K N 0.415 120.856 120.400 0.068 0.000 2.113 212 K HA -0.193 4.128 4.320 0.002 0.000 0.208 212 K C 2.021 178.656 176.600 0.059 0.000 1.047 212 K CA 0.727 57.037 56.287 0.038 0.000 0.928 212 K CB -0.877 31.625 32.500 0.002 0.000 0.716 212 K HN 0.178 nan 8.250 nan 0.000 0.446 213 Y N 0.293 120.616 120.300 0.039 0.000 2.132 213 Y HA -0.355 4.197 4.550 0.002 0.000 0.280 213 Y C 2.235 178.132 175.900 -0.006 0.000 1.193 213 Y CA 2.469 60.603 58.100 0.056 0.000 1.157 213 Y CB -0.200 38.358 38.460 0.163 0.000 0.966 213 Y HN 0.124 nan 8.280 nan 0.000 0.511 214 M N -0.718 118.995 119.600 0.189 0.000 2.117 214 M HA -0.192 4.290 4.480 0.002 0.000 0.262 214 M C 2.115 178.342 176.300 -0.123 0.000 1.065 214 M CA 2.300 57.635 55.300 0.058 0.000 1.114 214 M CB -0.275 32.388 32.600 0.105 0.000 1.361 214 M HN 0.485 nan 8.290 nan 0.000 0.408 215 T N -1.213 113.278 114.554 -0.105 0.000 3.085 215 T HA 0.006 4.357 4.350 0.002 0.000 0.263 215 T C 1.539 176.090 174.700 -0.249 0.000 1.127 215 T CA 0.404 62.409 62.100 -0.157 0.000 1.103 215 T CB -0.550 68.259 68.868 -0.099 0.000 0.921 215 T HN 0.316 nan 8.240 nan 0.000 0.510 216 I N 2.723 123.087 120.570 -0.344 0.000 2.233 216 I HA -0.028 4.143 4.170 0.002 0.000 0.243 216 I C 2.626 178.307 176.117 -0.727 0.000 1.093 216 I CA 1.615 62.596 61.300 -0.533 0.000 1.380 216 I CB -1.640 35.952 38.000 -0.681 0.000 1.067 216 I HN 0.514 nan 8.210 nan 0.000 0.413 217 S N -0.320 114.910 115.700 -0.783 0.000 2.539 217 S HA 0.356 4.828 4.470 0.002 0.000 0.221 217 S C 1.693 175.868 174.600 -0.708 0.000 0.987 217 S CA 0.381 58.095 58.200 -0.811 0.000 0.929 217 S CB 0.501 63.224 63.200 -0.795 0.000 0.832 217 S HN 0.599 nan 8.310 nan 0.000 0.492 218 G N 0.719 109.194 108.800 -0.543 0.000 2.228 218 G HA2 -0.269 3.693 3.960 0.002 0.000 0.270 218 G HA3 -0.269 3.693 3.960 0.002 0.000 0.270 218 G C -0.153 174.444 174.900 -0.506 0.000 0.976 218 G CA 0.787 45.553 45.100 -0.557 0.000 0.636 218 G HN 0.513 nan 8.290 nan 0.000 0.542 219 F N 0.577 120.530 119.950 0.006 0.000 2.546 219 F HA 0.580 5.108 4.527 0.002 0.000 0.320 219 F C 0.663 176.616 175.800 0.255 0.000 1.076 219 F CA -1.624 56.450 58.000 0.124 0.000 0.928 219 F CB 1.298 40.400 39.000 0.170 0.000 1.189 219 F HN 0.055 nan 8.300 nan 0.000 0.465 220 Q N 2.101 122.154 119.800 0.421 0.000 2.364 220 Q HA 0.161 4.502 4.340 0.002 0.000 0.267 220 Q C 1.489 177.573 176.000 0.140 0.000 0.999 220 Q CA 0.060 56.003 55.803 0.234 0.000 0.886 220 Q CB 1.403 30.196 28.738 0.091 0.000 1.243 220 Q HN 0.781 nan 8.270 nan 0.000 0.415 221 I N 2.216 122.685 120.570 -0.168 0.000 2.286 221 I HA -0.315 3.856 4.170 0.002 0.000 0.248 221 I C 1.286 177.286 176.117 -0.195 0.000 1.115 221 I CA 1.393 62.430 61.300 -0.439 0.000 1.392 221 I CB 0.179 37.660 38.000 -0.866 0.000 1.065 221 I HN 0.753 nan 8.210 nan 0.000 0.418 222 E N 0.860 120.928 120.200 -0.220 0.000 2.197 222 E HA -0.302 4.050 4.350 0.002 0.000 0.205 222 E C 1.951 178.502 176.600 -0.081 0.000 1.029 222 E CA 1.821 58.130 56.400 -0.151 0.000 0.828 222 E CB -0.204 29.419 29.700 -0.128 0.000 0.737 222 E HN 0.562 nan 8.360 nan 0.000 0.464 223 E N -0.289 119.884 120.200 -0.045 0.000 2.204 223 E HA -0.161 4.190 4.350 0.002 0.000 0.195 223 E C 2.231 178.812 176.600 -0.032 0.000 0.990 223 E CA 1.631 57.983 56.400 -0.081 0.000 0.821 223 E CB -0.500 29.089 29.700 -0.185 0.000 0.750 223 E HN 0.534 nan 8.360 nan 0.000 0.477 224 T N -0.682 113.927 114.554 0.092 0.000 2.977 224 T HA -0.068 4.283 4.350 0.002 0.000 0.271 224 T C 1.155 175.943 174.700 0.147 0.000 1.105 224 T CA 0.521 62.735 62.100 0.191 0.000 1.116 224 T CB -0.316 68.823 68.868 0.452 0.000 0.878 224 T HN 0.023 nan 8.240 nan 0.000 0.509 225 I N 1.668 122.260 120.570 0.038 0.000 2.466 225 I HA 0.358 4.529 4.170 0.002 0.000 0.279 225 I C -0.599 175.485 176.117 -0.055 0.000 1.033 225 I CA -0.997 60.293 61.300 -0.017 0.000 1.123 225 I CB 1.312 39.243 38.000 -0.115 0.000 1.237 225 I HN -0.043 nan 8.210 nan 0.000 0.460 226 D N 4.805 125.181 120.400 -0.041 0.000 2.414 226 D HA 0.122 4.764 4.640 0.002 0.000 0.242 226 D C 1.094 177.346 176.300 -0.080 0.000 1.129 226 D CA 0.134 54.097 54.000 -0.061 0.000 0.885 226 D CB 1.492 42.263 40.800 -0.048 0.000 1.198 226 D HN 0.483 nan 8.370 nan 0.000 0.437 227 R N 1.989 122.424 120.500 -0.108 0.000 2.193 227 R HA -0.045 4.296 4.340 0.002 0.000 0.213 227 R C 1.719 177.943 176.300 -0.127 0.000 1.055 227 R CA 0.311 56.328 56.100 -0.138 0.000 0.995 227 R CB 0.355 30.517 30.300 -0.230 0.000 0.893 227 R HN 0.530 nan 8.270 nan 0.000 0.459 228 E N 0.730 120.868 120.200 -0.103 0.000 2.008 228 E HA -0.106 4.245 4.350 0.002 0.000 0.191 228 E C 1.561 178.126 176.600 -0.059 0.000 0.986 228 E CA 1.745 58.097 56.400 -0.079 0.000 0.807 228 E CB 0.094 29.758 29.700 -0.059 0.000 0.766 228 E HN 0.170 nan 8.360 nan 0.000 0.450 229 T N 1.302 115.827 114.554 -0.048 0.000 2.652 229 T HA -0.096 4.256 4.350 0.002 0.000 0.267 229 T C 1.286 175.963 174.700 -0.039 0.000 1.039 229 T CA 0.905 62.983 62.100 -0.037 0.000 1.153 229 T CB -0.475 68.377 68.868 -0.027 0.000 0.863 229 T HN 0.036 nan 8.240 nan 0.000 0.428 230 S N 1.234 116.908 115.700 -0.043 0.000 2.553 230 S HA 0.297 4.769 4.470 0.002 0.000 0.293 230 S C 0.928 175.499 174.600 -0.049 0.000 1.296 230 S CA -0.231 57.946 58.200 -0.039 0.000 1.046 230 S CB 0.083 63.256 63.200 -0.045 0.000 0.810 230 S HN 0.644 nan 8.310 nan 0.000 0.505 231 G N 1.586 110.365 108.800 -0.036 0.000 2.378 231 G HA2 0.287 4.248 3.960 0.002 0.000 0.255 231 G HA3 0.287 4.248 3.960 0.002 0.000 0.255 231 G C 0.585 175.433 174.900 -0.087 0.000 1.270 231 G CA -0.454 44.612 45.100 -0.057 0.000 0.876 231 G HN 0.872 nan 8.290 nan 0.000 0.521 232 N N 0.740 119.334 118.700 -0.176 0.000 1.555 232 N HA -0.417 4.325 4.740 0.002 0.000 0.117 232 N C 1.829 177.293 175.510 -0.077 0.000 0.205 232 N CA 2.232 55.083 53.050 -0.332 0.000 1.226 232 N CB -0.684 37.405 38.487 -0.663 0.000 0.869 232 N HN 0.486 nan 8.380 nan 0.000 1.086 233 L N 1.191 122.448 121.223 0.057 0.000 1.970 233 L HA -0.166 4.176 4.340 0.002 0.000 0.212 233 L C 2.111 178.977 176.870 -0.007 0.000 1.071 233 L CA 1.987 56.921 54.840 0.157 0.000 0.751 233 L CB -0.769 41.408 42.059 0.196 0.000 0.889 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 E N -0.560 119.610 120.200 -0.050 0.000 2.097 234 E HA -0.302 4.049 4.350 0.002 0.000 0.196 234 E C 2.242 178.730 176.600 -0.187 0.000 1.000 234 E CA 1.926 58.230 56.400 -0.161 0.000 0.804 234 E CB -0.242 29.406 29.700 -0.087 0.000 0.740 234 E HN 0.628 nan 8.360 nan 0.000 0.454 235 Q N -0.452 119.286 119.800 -0.103 0.000 2.170 235 Q HA -0.132 4.209 4.340 0.002 0.000 0.203 235 Q C 2.037 177.988 176.000 -0.081 0.000 0.976 235 Q CA 0.766 56.519 55.803 -0.083 0.000 0.858 235 Q CB -0.063 28.649 28.738 -0.042 0.000 0.907 235 Q HN 0.199 nan 8.270 nan 0.000 0.433 236 L N -0.004 121.192 121.223 -0.044 0.000 2.056 236 L HA -0.139 4.203 4.340 0.002 0.000 0.207 236 L C 1.758 178.475 176.870 -0.254 0.000 1.078 236 L CA 1.369 56.170 54.840 -0.066 0.000 0.749 236 L CB -0.513 41.569 42.059 0.038 0.000 0.901 236 L HN 0.177 nan 8.230 nan 0.000 0.433 237 L N -0.986 119.993 121.223 -0.407 0.000 1.971 237 L HA -0.242 4.099 4.340 0.002 0.000 0.215 237 L C 2.447 178.923 176.870 -0.657 0.000 1.072 237 L CA 1.868 56.241 54.840 -0.778 0.000 0.758 237 L CB -1.230 40.194 42.059 -1.058 0.000 0.889 237 L HN 0.320 nan 8.230 nan 0.000 0.433 238 L N -0.971 119.964 121.223 -0.480 0.000 2.093 238 L HA -0.098 4.243 4.340 0.002 0.000 0.208 238 L C 2.449 179.136 176.870 -0.305 0.000 1.085 238 L CA 1.783 56.408 54.840 -0.358 0.000 0.755 238 L CB -0.815 41.085 42.059 -0.264 0.000 0.904 238 L HN 0.238 nan 8.230 nan 0.000 0.435 239 A N -1.000 121.647 122.820 -0.289 0.000 1.851 239 A HA -0.203 4.119 4.320 0.002 0.000 0.216 239 A C 2.262 179.553 177.584 -0.488 0.000 1.195 239 A CA 2.256 54.008 52.037 -0.475 0.000 0.622 239 A CB -1.268 17.572 19.000 -0.267 0.000 0.831 239 A HN 0.242 nan 8.150 nan 0.000 0.444 240 V N -0.260 119.464 119.914 -0.317 0.000 2.233 240 V HA -0.347 3.774 4.120 0.002 0.000 0.252 240 V C 2.588 178.623 176.094 -0.099 0.000 1.063 240 V CA 2.410 64.597 62.300 -0.188 0.000 1.032 240 V CB -1.087 30.640 31.823 -0.161 0.000 0.645 240 V HN 0.397 nan 8.190 nan 0.000 0.446 241 V N -0.281 119.536 119.914 -0.163 0.000 2.231 241 V HA -0.377 3.744 4.120 0.002 0.000 0.250 241 V C 2.404 178.436 176.094 -0.103 0.000 1.058 241 V CA 2.673 64.875 62.300 -0.163 0.000 1.022 241 V CB -0.818 30.731 31.823 -0.457 0.000 0.640 241 V HN 0.576 nan 8.190 nan 0.000 0.445 242 K N -0.206 120.080 120.400 -0.190 0.000 2.152 242 K HA -0.168 4.154 4.320 0.002 0.000 0.206 242 K C 2.459 179.022 176.600 -0.062 0.000 1.048 242 K CA 1.593 57.815 56.287 -0.108 0.000 0.933 242 K CB -0.351 32.092 32.500 -0.094 0.000 0.721 242 K HN 0.401 nan 8.250 nan 0.000 0.447 243 S N 0.778 116.367 115.700 -0.185 0.000 2.357 243 S HA -0.065 4.407 4.470 0.002 0.000 0.221 243 S C 1.912 176.534 174.600 0.037 0.000 1.031 243 S CA 0.655 58.800 58.200 -0.091 0.000 0.982 243 S CB -0.080 63.004 63.200 -0.194 0.000 0.853 243 S HN 0.119 nan 8.310 nan 0.000 0.458 244 I N 2.082 122.700 120.570 0.079 0.000 2.151 244 I HA -0.221 3.951 4.170 0.002 0.000 0.243 244 I C 2.530 178.732 176.117 0.142 0.000 1.080 244 I CA 1.647 63.029 61.300 0.136 0.000 1.339 244 I CB -1.394 36.744 38.000 0.229 0.000 1.039 244 I HN 0.386 nan 8.210 nan 0.000 0.409 245 R N 0.264 120.871 120.500 0.179 0.000 2.081 245 R HA -0.036 4.305 4.340 0.002 0.000 0.235 245 R C 0.786 177.148 176.300 0.103 0.000 1.131 245 R CA 1.201 57.386 56.100 0.142 0.000 0.960 245 R CB -0.184 30.197 30.300 0.135 0.000 0.856 245 R HN 0.296 nan 8.270 nan 0.000 0.436 246 S N -1.274 114.488 115.700 0.104 0.000 2.546 246 S HA 0.185 4.656 4.470 0.002 0.000 0.303 246 S C 0.516 175.206 174.600 0.151 0.000 1.067 246 S CA -0.741 57.527 58.200 0.113 0.000 0.944 246 S CB 0.492 63.757 63.200 0.109 0.000 1.155 246 S HN 0.143 nan 8.310 nan 0.000 0.449 247 I N 4.362 125.021 120.570 0.148 0.000 2.142 247 I HA -0.050 4.121 4.170 0.002 0.000 0.240 247 I C -0.821 175.419 176.117 0.206 0.000 1.078 247 I CA 0.947 62.364 61.300 0.195 0.000 1.343 247 I CB -1.366 36.729 38.000 0.159 0.000 1.046 247 I HN 0.465 nan 8.210 nan 0.000 0.405 248 P HA -0.235 nan 4.420 nan 0.000 0.216 248 P C 1.519 178.927 177.300 0.180 0.000 1.154 248 P CA 2.166 65.361 63.100 0.158 0.000 0.865 248 P CB -0.057 31.728 31.700 0.143 0.000 0.789 249 A N -1.504 121.425 122.820 0.182 0.000 1.902 249 A HA -0.244 4.077 4.320 0.002 0.000 0.217 249 A C 2.287 180.030 177.584 0.265 0.000 1.181 249 A CA 1.550 53.704 52.037 0.195 0.000 0.623 249 A CB -1.954 17.133 19.000 0.144 0.000 0.818 249 A HN 0.166 nan 8.150 nan 0.000 0.443 250 Y N 0.586 120.959 120.300 0.121 0.000 2.207 250 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 250 Y C 1.814 177.797 175.900 0.138 0.000 1.156 250 Y CA 1.718 59.891 58.100 0.121 0.000 1.182 250 Y CB -0.322 38.193 38.460 0.092 0.000 0.979 250 Y HN 0.226 nan 8.280 nan 0.000 0.521 251 L N -0.816 120.429 121.223 0.037 0.000 2.162 251 L HA -0.026 4.315 4.340 0.002 0.000 0.205 251 L C 2.779 179.675 176.870 0.044 0.000 1.086 251 L CA 0.747 55.540 54.840 -0.079 0.000 0.778 251 L CB -0.999 41.062 42.059 0.003 0.000 0.928 251 L HN 0.219 nan 8.230 nan 0.000 0.446 252 A N 0.616 123.540 122.820 0.173 0.000 1.873 252 A HA -0.328 3.993 4.320 0.002 0.000 0.218 252 A C 2.221 179.939 177.584 0.224 0.000 1.193 252 A CA 2.314 54.553 52.037 0.337 0.000 0.629 252 A CB -0.698 18.554 19.000 0.421 0.000 0.826 252 A HN 0.499 nan 8.150 nan 0.000 0.447 253 E N -0.902 119.418 120.200 0.199 0.000 2.033 253 E HA -0.221 4.131 4.350 0.002 0.000 0.199 253 E C 2.016 178.575 176.600 -0.068 0.000 1.011 253 E CA 2.172 58.576 56.400 0.007 0.000 0.815 253 E CB -0.420 29.462 29.700 0.305 0.000 0.755 253 E HN 0.539 nan 8.360 nan 0.000 0.451 254 T N 1.323 115.857 114.554 -0.033 0.000 2.685 254 T HA -0.205 4.146 4.350 0.002 0.000 0.268 254 T C 1.841 176.545 174.700 0.006 0.000 1.034 254 T CA 1.530 63.600 62.100 -0.050 0.000 1.149 254 T CB -0.275 68.427 68.868 -0.276 0.000 0.860 254 T HN 0.171 nan 8.240 nan 0.000 0.449 255 L N -0.596 120.634 121.223 0.010 0.000 2.046 255 L HA -0.098 4.244 4.340 0.002 0.000 0.208 255 L C 2.393 179.325 176.870 0.103 0.000 1.077 255 L CA 1.468 56.343 54.840 0.058 0.000 0.747 255 L CB -0.537 41.565 42.059 0.071 0.000 0.896 255 L HN 0.265 nan 8.230 nan 0.000 0.432 256 Y N 0.154 120.349 120.300 -0.176 0.000 2.097 256 Y HA -0.320 4.231 4.550 0.002 0.000 0.282 256 Y C 2.399 178.059 175.900 -0.400 0.000 1.152 256 Y CA 1.516 59.329 58.100 -0.478 0.000 1.136 256 Y CB -0.734 36.842 38.460 -1.473 0.000 0.975 256 Y HN 0.096 nan 8.280 nan 0.000 0.498 257 Y N -0.089 120.325 120.300 0.190 0.000 2.483 257 Y HA -0.025 4.527 4.550 0.003 0.000 0.291 257 Y C 2.575 178.513 175.900 0.063 0.000 1.143 257 Y CA 0.620 58.803 58.100 0.137 0.000 1.289 257 Y CB -1.284 37.208 38.460 0.053 0.000 0.983 257 Y HN 0.255 nan 8.280 nan 0.000 0.556 258 A N -0.764 122.149 122.820 0.155 0.000 2.067 258 A HA -0.114 4.207 4.320 0.002 0.000 0.219 258 A C 2.093 179.706 177.584 0.048 0.000 1.158 258 A CA 1.462 53.552 52.037 0.089 0.000 0.661 258 A CB -0.478 18.558 19.000 0.059 0.000 0.801 258 A HN 0.477 nan 8.150 nan 0.000 0.452 259 M N -1.699 117.906 119.600 0.009 0.000 2.379 259 M HA 0.158 4.639 4.480 0.002 0.000 0.265 259 M C 0.788 177.038 176.300 -0.085 0.000 1.095 259 M CA 0.080 55.346 55.300 -0.056 0.000 1.075 259 M CB 0.380 32.912 32.600 -0.113 0.000 1.443 259 M HN 0.155 nan 8.290 nan 0.000 0.519 260 K N 1.130 121.495 120.400 -0.059 0.000 2.276 260 K HA 0.364 4.686 4.320 0.002 0.000 0.259 260 K C 0.096 176.731 176.600 0.058 0.000 1.001 260 K CA 0.777 57.071 56.287 0.011 0.000 0.927 260 K CB 0.471 33.074 32.500 0.173 0.000 0.969 260 K HN 0.259 nan 8.250 nan 0.000 0.490 261 G N 0.409 109.237 108.800 0.047 0.000 2.692 261 G HA2 0.011 3.973 3.960 0.002 0.000 0.686 261 G HA3 0.011 3.973 3.960 0.002 0.000 0.686 261 G C -0.611 174.304 174.900 0.025 0.000 1.243 261 G CA -0.586 44.540 45.100 0.043 0.000 0.782 261 G HN 0.794 nan 8.290 nan 0.000 0.625 262 A N 0.682 123.515 122.820 0.022 0.000 2.483 262 A HA 0.730 5.052 4.320 0.002 0.000 0.238 262 A C 2.207 179.801 177.584 0.016 0.000 1.070 262 A CA 2.352 54.398 52.037 0.015 0.000 0.770 262 A CB 0.086 19.094 19.000 0.013 0.000 1.008 262 A HN 3.014 nan 8.150 nan 0.000 0.497 263 G N 0.743 109.550 108.800 0.011 0.000 4.825 263 G HA2 -0.043 3.919 3.960 0.002 0.000 0.224 263 G HA3 -0.043 3.919 3.960 0.002 0.000 0.224 263 G C 1.628 176.539 174.900 0.018 0.000 1.356 263 G CA 1.918 47.025 45.100 0.013 0.000 0.966 263 G HN 3.448 nan 8.290 nan 0.000 0.690 264 T N -2.723 111.846 114.554 0.025 0.000 0.541 264 T HA 0.000 4.352 4.350 0.002 0.000 0.774 264 T C -0.818 173.909 174.700 0.045 0.000 0.992 264 T CA 1.265 63.385 62.100 0.034 0.000 4.077 264 T CB -0.983 67.899 68.868 0.025 0.000 2.303 264 T HN 1.769 nan 8.240 nan 0.000 0.398 265 D N 0.580 121.015 120.400 0.058 0.000 2.460 265 D HA 0.341 4.982 4.640 0.002 0.000 0.268 265 D C 0.983 177.337 176.300 0.091 0.000 1.153 265 D CA -0.342 53.705 54.000 0.079 0.000 0.929 265 D CB 0.343 41.196 40.800 0.087 0.000 1.015 265 D HN 0.506 nan 8.370 nan 0.000 0.502 266 D N 0.704 121.147 120.400 0.071 0.000 2.144 266 D HA -0.149 4.492 4.640 0.002 0.000 0.200 266 D C 1.302 177.661 176.300 0.097 0.000 0.978 266 D CA 0.793 54.850 54.000 0.096 0.000 0.833 266 D CB 0.148 40.966 40.800 0.030 0.000 0.961 266 D HN 0.612 nan 8.370 nan 0.000 0.470 267 H N 0.739 119.839 119.070 0.050 0.000 2.292 267 H HA -0.145 4.413 4.556 0.002 0.000 0.292 267 H C 2.233 177.595 175.328 0.057 0.000 1.100 267 H CA 2.181 58.256 56.048 0.045 0.000 1.238 267 H CB -0.005 29.773 29.762 0.025 0.000 1.355 267 H HN 0.051 nan 8.280 nan 0.000 0.484 268 T N 0.585 115.249 114.554 0.184 0.000 2.701 268 T HA -0.145 4.207 4.350 0.002 0.000 0.263 268 T C 2.039 176.794 174.700 0.090 0.000 1.040 268 T CA 1.029 63.196 62.100 0.112 0.000 1.147 268 T CB -0.508 68.408 68.868 0.080 0.000 0.865 268 T HN 0.072 nan 8.240 nan 0.000 0.426 269 L N 0.820 122.091 121.223 0.080 0.000 2.030 269 L HA -0.191 4.150 4.340 0.002 0.000 0.222 269 L C 2.238 179.145 176.870 0.061 0.000 1.082 269 L CA 1.764 56.633 54.840 0.048 0.000 0.785 269 L CB -0.617 41.475 42.059 0.054 0.000 0.895 269 L HN 0.307 nan 8.230 nan 0.000 0.439 270 I N -1.432 119.209 120.570 0.119 0.000 2.090 270 I HA -0.354 3.817 4.170 0.002 0.000 0.236 270 I C 2.682 178.893 176.117 0.157 0.000 1.064 270 I CA 1.708 63.089 61.300 0.135 0.000 1.324 270 I CB -0.464 37.638 38.000 0.169 0.000 1.044 270 I HN 0.278 nan 8.210 nan 0.000 0.399 271 R N 0.860 121.482 120.500 0.204 0.000 2.134 271 R HA -0.221 4.121 4.340 0.002 0.000 0.248 271 R C 2.193 178.610 176.300 0.195 0.000 1.143 271 R CA 2.457 58.711 56.100 0.256 0.000 0.957 271 R CB -0.393 30.007 30.300 0.167 0.000 0.867 271 R HN 0.212 nan 8.270 nan 0.000 0.441 272 V N 1.064 121.043 119.914 0.107 0.000 2.244 272 V HA -0.305 3.817 4.120 0.002 0.000 0.244 272 V C 2.601 178.726 176.094 0.050 0.000 1.042 272 V CA 1.921 64.263 62.300 0.068 0.000 1.006 272 V CB -0.529 31.309 31.823 0.024 0.000 0.641 272 V HN 0.339 nan 8.190 nan 0.000 0.446 273 M N 0.086 119.697 119.600 0.017 0.000 2.405 273 M HA -0.250 4.231 4.480 0.002 0.000 0.256 273 M C 2.207 178.499 176.300 -0.014 0.000 1.067 273 M CA 2.174 57.466 55.300 -0.013 0.000 1.073 273 M CB -1.450 31.125 32.600 -0.040 0.000 1.273 273 M HN 0.322 nan 8.290 nan 0.000 0.443 274 V N 0.309 120.212 119.914 -0.019 0.000 2.307 274 V HA -0.220 3.902 4.120 0.002 0.000 0.245 274 V C 2.550 178.595 176.094 -0.082 0.000 1.045 274 V CA 2.032 64.261 62.300 -0.119 0.000 1.024 274 V CB -1.322 30.319 31.823 -0.303 0.000 0.651 274 V HN 0.655 nan 8.190 nan 0.000 0.449 275 S N 0.615 116.373 115.700 0.096 0.000 2.419 275 S HA -0.152 4.319 4.470 0.002 0.000 0.233 275 S C 1.817 176.485 174.600 0.114 0.000 1.016 275 S CA 0.881 59.204 58.200 0.205 0.000 0.974 275 S CB -0.270 63.118 63.200 0.314 0.000 0.786 275 S HN 0.515 nan 8.310 nan 0.000 0.492 276 R N 1.416 121.961 120.500 0.076 0.000 2.362 276 R HA 0.307 4.649 4.340 0.002 0.000 0.227 276 R C 2.249 178.576 176.300 0.044 0.000 0.905 276 R CA 0.767 56.906 56.100 0.065 0.000 1.067 276 R CB -1.164 29.178 30.300 0.069 0.000 1.078 276 R HN 0.696 nan 8.270 nan 0.000 0.516 277 S N 1.029 116.739 115.700 0.016 0.000 2.387 277 S HA -0.177 4.294 4.470 0.002 0.000 0.230 277 S C 1.404 176.014 174.600 0.016 0.000 1.035 277 S CA 1.329 59.532 58.200 0.004 0.000 1.014 277 S CB -0.092 63.087 63.200 -0.035 0.000 0.836 277 S HN 0.350 nan 8.310 nan 0.000 0.466 278 E N -0.256 119.951 120.200 0.011 0.000 2.501 278 E HA 0.417 4.769 4.350 0.002 0.000 0.201 278 E C 1.082 177.699 176.600 0.028 0.000 1.016 278 E CA -0.063 56.345 56.400 0.014 0.000 0.920 278 E CB 0.255 29.952 29.700 -0.005 0.000 1.023 278 E HN 0.614 nan 8.360 nan 0.000 0.474 279 I N 0.303 120.899 120.570 0.044 0.000 3.518 279 I HA 0.017 4.188 4.170 0.002 0.000 0.260 279 I C 0.955 177.112 176.117 0.067 0.000 1.148 279 I CA 0.369 61.700 61.300 0.053 0.000 1.440 279 I CB 0.531 38.567 38.000 0.061 0.000 1.485 279 I HN 0.001 nan 8.210 nan 0.000 0.456 280 D N -0.208 120.243 120.400 0.084 0.000 2.538 280 D HA 0.015 4.657 4.640 0.002 0.000 0.241 280 D C 1.569 177.952 176.300 0.139 0.000 1.297 280 D CA -0.206 53.859 54.000 0.110 0.000 0.804 280 D CB -0.290 40.574 40.800 0.107 0.000 1.122 280 D HN 0.057 nan 8.370 nan 0.000 0.519 281 L N 0.155 121.450 121.223 0.120 0.000 2.081 281 L HA -0.036 4.306 4.340 0.002 0.000 0.212 281 L C 1.896 178.854 176.870 0.146 0.000 1.080 281 L CA 1.502 56.407 54.840 0.109 0.000 0.754 281 L CB -0.845 41.254 42.059 0.068 0.000 0.893 281 L HN 0.116 nan 8.230 nan 0.000 0.433 282 F N 0.539 120.507 119.950 0.030 0.000 2.120 282 F HA -0.298 4.230 4.527 0.001 0.000 0.300 282 F C 2.350 178.181 175.800 0.052 0.000 1.095 282 F CA 2.149 60.171 58.000 0.036 0.000 1.249 282 F CB -0.531 38.487 39.000 0.031 0.000 0.995 282 F HN 0.311 nan 8.300 nan 0.000 0.480 283 N N 0.789 119.717 118.700 0.380 0.000 2.069 283 N HA -0.224 4.518 4.740 0.002 0.000 0.191 283 N C 2.103 177.700 175.510 0.146 0.000 1.031 283 N CA 2.036 55.237 53.050 0.252 0.000 0.852 283 N CB -0.466 38.144 38.487 0.205 0.000 1.018 283 N HN 0.357 nan 8.380 nan 0.000 0.423 284 I N 1.186 121.835 120.570 0.131 0.000 2.248 284 I HA -0.270 3.901 4.170 0.002 0.000 0.248 284 I C 2.768 178.958 176.117 0.122 0.000 1.107 284 I CA 1.024 62.402 61.300 0.129 0.000 1.373 284 I CB -0.237 37.826 38.000 0.105 0.000 1.055 284 I HN 0.150 nan 8.210 nan 0.000 0.418 285 R N 1.883 122.393 120.500 0.016 0.000 2.062 285 R HA -0.201 4.141 4.340 0.002 0.000 0.231 285 R C 2.432 178.720 176.300 -0.019 0.000 1.136 285 R CA 1.870 57.938 56.100 -0.054 0.000 0.948 285 R CB -0.121 30.061 30.300 -0.197 0.000 0.845 285 R HN 0.394 nan 8.270 nan 0.000 0.430 286 K N -0.238 120.087 120.400 -0.124 0.000 2.097 286 K HA -0.165 4.156 4.320 0.002 0.000 0.206 286 K C 1.809 178.444 176.600 0.059 0.000 1.049 286 K CA 1.707 57.958 56.287 -0.060 0.000 0.933 286 K CB -0.123 32.320 32.500 -0.096 0.000 0.717 286 K HN 0.025 nan 8.250 nan 0.000 0.442 287 E N 0.607 120.867 120.200 0.100 0.000 2.085 287 E HA -0.165 4.186 4.350 0.002 0.000 0.194 287 E C 1.595 178.302 176.600 0.178 0.000 0.994 287 E CA 1.253 57.727 56.400 0.123 0.000 0.801 287 E CB -0.329 29.457 29.700 0.143 0.000 0.743 287 E HN 0.432 nan 8.360 nan 0.000 0.453 288 F N 0.834 120.853 119.950 0.115 0.000 2.102 288 F HA -0.123 4.405 4.527 0.002 0.000 0.298 288 F C 2.323 178.229 175.800 0.176 0.000 1.105 288 F CA 1.600 59.737 58.000 0.229 0.000 1.239 288 F CB -0.095 38.996 39.000 0.151 0.000 0.991 288 F HN -0.087 nan 8.300 nan 0.000 0.474 289 R N 0.214 120.933 120.500 0.366 0.000 2.103 289 R HA -0.205 4.136 4.340 0.002 0.000 0.242 289 R C 2.464 178.811 176.300 0.078 0.000 1.142 289 R CA 1.578 57.795 56.100 0.195 0.000 0.960 289 R CB -0.353 30.012 30.300 0.109 0.000 0.858 289 R HN 0.185 nan 8.270 nan 0.000 0.439 290 K N 0.865 121.291 120.400 0.044 0.000 1.973 290 K HA -0.140 4.181 4.320 0.002 0.000 0.212 290 K C 1.321 177.830 176.600 -0.151 0.000 1.047 290 K CA 2.026 58.294 56.287 -0.032 0.000 0.937 290 K CB -0.172 32.319 32.500 -0.014 0.000 0.721 290 K HN 0.166 nan 8.250 nan 0.000 0.440 291 N N -0.880 117.639 118.700 -0.302 0.000 2.463 291 N HA 0.008 4.750 4.740 0.002 0.000 0.181 291 N C 0.591 175.529 175.510 -0.954 0.000 1.078 291 N CA 0.608 53.255 53.050 -0.672 0.000 0.902 291 N CB 0.193 38.080 38.487 -1.000 0.000 0.970 291 N HN 0.129 nan 8.380 nan 0.000 0.451 292 F N -0.958 118.843 119.950 -0.248 0.000 2.798 292 F HA 0.482 5.010 4.527 0.003 0.000 0.328 292 F C 1.212 176.950 175.800 -0.103 0.000 1.098 292 F CA -0.330 57.508 58.000 -0.270 0.000 1.172 292 F CB 0.155 38.828 39.000 -0.546 0.000 1.072 292 F HN -0.138 nan 8.300 nan 0.000 0.555 293 A N 0.645 123.507 122.820 0.069 0.000 2.799 293 A HA -0.273 4.049 4.320 0.002 0.000 0.274 293 A C 0.819 178.482 177.584 0.131 0.000 1.393 293 A CA 1.749 53.839 52.037 0.089 0.000 0.909 293 A CB -2.213 16.811 19.000 0.041 0.000 1.012 293 A HN 0.384 nan 8.150 nan 0.000 0.653 294 T N -0.455 114.221 114.554 0.203 0.000 2.932 294 T HA 0.633 4.984 4.350 0.002 0.000 0.289 294 T C 0.374 175.280 174.700 0.344 0.000 1.039 294 T CA 0.472 62.702 62.100 0.216 0.000 1.024 294 T CB 1.262 70.229 68.868 0.165 0.000 1.090 294 T HN 1.471 nan 8.240 nan 0.000 0.496 295 S N 2.995 118.824 115.700 0.213 0.000 2.617 295 S HA 0.271 4.743 4.470 0.002 0.000 0.269 295 S C 1.410 176.017 174.600 0.013 0.000 1.292 295 S CA -0.747 57.564 58.200 0.185 0.000 1.010 295 S CB 0.757 64.005 63.200 0.080 0.000 0.944 295 S HN 0.686 nan 8.310 nan 0.000 0.536 296 L N 1.292 122.349 121.223 -0.277 0.000 2.012 296 L HA -0.065 4.276 4.340 0.002 0.000 0.210 296 L C 2.095 178.750 176.870 -0.358 0.000 1.073 296 L CA 1.960 56.346 54.840 -0.757 0.000 0.748 296 L CB -1.421 40.182 42.059 -0.760 0.000 0.891 296 L HN 0.881 nan 8.230 nan 0.000 0.431 297 Y N 0.403 120.545 120.300 -0.265 0.000 2.002 297 Y HA -0.401 4.151 4.550 0.003 0.000 0.268 297 Y C 2.762 178.575 175.900 -0.145 0.000 1.177 297 Y CA 2.415 60.409 58.100 -0.178 0.000 1.111 297 Y CB -0.827 37.558 38.460 -0.125 0.000 0.952 297 Y HN 0.342 nan 8.280 nan 0.000 0.491 298 S N -0.021 115.797 115.700 0.196 0.000 2.365 298 S HA -0.340 4.131 4.470 0.002 0.000 0.225 298 S C 1.978 176.566 174.600 -0.020 0.000 1.039 298 S CA 1.719 59.978 58.200 0.098 0.000 1.033 298 S CB -0.666 62.591 63.200 0.095 0.000 0.887 298 S HN 0.522 nan 8.310 nan 0.000 0.447 299 M N 1.551 121.118 119.600 -0.055 0.000 2.082 299 M HA -0.104 4.378 4.480 0.002 0.000 0.258 299 M C 1.781 177.986 176.300 -0.158 0.000 1.069 299 M CA 1.616 56.855 55.300 -0.101 0.000 1.102 299 M CB -0.580 31.949 32.600 -0.119 0.000 1.336 299 M HN 0.290 nan 8.290 nan 0.000 0.404 300 I N -0.958 119.473 120.570 -0.230 0.000 2.202 300 I HA -0.322 3.849 4.170 0.002 0.000 0.242 300 I C 2.378 178.348 176.117 -0.245 0.000 1.091 300 I CA 1.453 62.593 61.300 -0.266 0.000 1.368 300 I CB -0.663 37.127 38.000 -0.350 0.000 1.058 300 I HN 0.329 nan 8.210 nan 0.000 0.410 301 K N 1.176 121.424 120.400 -0.254 0.000 2.113 301 K HA -0.185 4.137 4.320 0.002 0.000 0.208 301 K C 2.056 178.590 176.600 -0.110 0.000 1.047 301 K CA 1.727 57.903 56.287 -0.184 0.000 0.928 301 K CB -0.355 32.062 32.500 -0.138 0.000 0.716 301 K HN 0.405 nan 8.250 nan 0.000 0.446 302 G N 0.074 108.821 108.800 -0.089 0.000 2.402 302 G HA2 -0.194 3.768 3.960 0.002 0.000 0.216 302 G HA3 -0.194 3.768 3.960 0.002 0.000 0.216 302 G C 0.490 175.347 174.900 -0.071 0.000 1.162 302 G CA 0.972 46.032 45.100 -0.067 0.000 0.777 302 G HN 0.331 nan 8.290 nan 0.000 0.539 303 D N 0.037 120.382 120.400 -0.092 0.000 2.460 303 D HA 0.281 4.923 4.640 0.002 0.000 0.229 303 D C 0.536 176.797 176.300 -0.065 0.000 1.170 303 D CA 0.217 54.173 54.000 -0.074 0.000 0.827 303 D CB 0.446 41.199 40.800 -0.079 0.000 0.973 303 D HN 0.385 nan 8.370 nan 0.000 0.496 304 T N -3.215 111.287 114.554 -0.087 0.000 2.853 304 T HA 0.679 5.030 4.350 0.002 0.000 0.311 304 T C -0.464 174.206 174.700 -0.050 0.000 1.307 304 T CA -0.900 61.156 62.100 -0.074 0.000 1.019 304 T CB 1.841 70.546 68.868 -0.272 0.000 1.264 304 T HN -0.082 nan 8.240 nan 0.000 0.497 305 S N -0.055 115.668 115.700 0.039 0.000 2.634 305 S HA 0.910 5.382 4.470 0.002 0.000 0.296 305 S C 0.943 175.558 174.600 0.025 0.000 1.104 305 S CA -0.054 58.158 58.200 0.020 0.000 0.920 305 S CB 1.053 64.270 63.200 0.029 0.000 1.111 305 S HN 2.490 nan 8.310 nan 0.000 0.493 306 G N 1.855 110.641 108.800 -0.023 0.000 2.583 306 G HA2 -0.305 3.657 3.960 0.002 0.000 0.292 306 G HA3 -0.305 3.657 3.960 0.002 0.000 0.292 306 G C 0.210 175.058 174.900 -0.086 0.000 1.203 306 G CA 0.790 45.861 45.100 -0.048 0.000 0.987 306 G HN 0.756 nan 8.290 nan 0.000 0.554 307 D N -0.888 119.428 120.400 -0.141 0.000 2.162 307 D HA 0.009 4.651 4.640 0.002 0.000 0.205 307 D C 1.959 178.207 176.300 -0.087 0.000 0.964 307 D CA 1.551 55.397 54.000 -0.257 0.000 0.847 307 D CB -0.258 40.133 40.800 -0.682 0.000 0.988 307 D HN 0.412 nan 8.370 nan 0.000 0.480 308 Y N 2.915 123.166 120.300 -0.082 0.000 2.062 308 Y HA -0.343 4.208 4.550 0.003 0.000 0.276 308 Y C 2.240 178.127 175.900 -0.021 0.000 1.189 308 Y CA 1.976 60.108 58.100 0.054 0.000 1.130 308 Y CB -0.292 38.200 38.460 0.053 0.000 0.959 308 Y HN -0.188 nan 8.280 nan 0.000 0.499 309 K N 0.447 120.688 120.400 -0.265 0.000 2.034 309 K HA -0.297 4.024 4.320 0.002 0.000 0.214 309 K C 2.060 178.508 176.600 -0.252 0.000 1.051 309 K CA 2.521 58.615 56.287 -0.321 0.000 0.931 309 K CB -0.256 32.130 32.500 -0.191 0.000 0.715 309 K HN 0.435 nan 8.250 nan 0.000 0.446 310 K N 0.104 120.410 120.400 -0.157 0.000 1.991 310 K HA -0.150 4.172 4.320 0.002 0.000 0.212 310 K C 2.295 178.831 176.600 -0.108 0.000 1.049 310 K CA 1.466 57.678 56.287 -0.125 0.000 0.932 310 K CB -0.378 32.066 32.500 -0.093 0.000 0.717 310 K HN 0.251 nan 8.250 nan 0.000 0.441 311 A N 1.818 124.607 122.820 -0.053 0.000 1.915 311 A HA -0.235 4.087 4.320 0.002 0.000 0.220 311 A C 2.124 179.654 177.584 -0.090 0.000 1.198 311 A CA 1.613 53.641 52.037 -0.015 0.000 0.647 311 A CB -0.770 18.296 19.000 0.111 0.000 0.825 311 A HN 0.146 nan 8.150 nan 0.000 0.456 312 L N -0.444 120.670 121.223 -0.181 0.000 1.971 312 L HA -0.219 4.122 4.340 0.002 0.000 0.215 312 L C 2.657 179.382 176.870 -0.241 0.000 1.072 312 L CA 2.026 56.718 54.840 -0.246 0.000 0.758 312 L CB -1.437 40.385 42.059 -0.395 0.000 0.889 312 L HN 0.475 nan 8.230 nan 0.000 0.433 313 L N -1.818 119.222 121.223 -0.305 0.000 2.046 313 L HA -0.243 4.098 4.340 0.002 0.000 0.208 313 L C 2.464 179.254 176.870 -0.134 0.000 1.077 313 L CA 0.463 55.081 54.840 -0.369 0.000 0.747 313 L CB -0.726 41.008 42.059 -0.542 0.000 0.896 313 L HN 0.209 nan 8.230 nan 0.000 0.432 314 L N -0.049 121.127 121.223 -0.079 0.000 2.013 314 L HA -0.231 4.110 4.340 0.002 0.000 0.212 314 L C 2.546 179.408 176.870 -0.014 0.000 1.073 314 L CA 1.831 56.662 54.840 -0.015 0.000 0.753 314 L CB -1.200 40.849 42.059 -0.017 0.000 0.890 314 L HN 0.226 nan 8.230 nan 0.000 0.432 315 L N -1.459 119.736 121.223 -0.046 0.000 2.013 315 L HA -0.326 4.015 4.340 0.002 0.000 0.212 315 L C 2.828 179.684 176.870 -0.023 0.000 1.073 315 L CA 1.543 56.359 54.840 -0.039 0.000 0.753 315 L CB -0.838 41.182 42.059 -0.064 0.000 0.890 315 L HN 0.416 nan 8.230 nan 0.000 0.432 316 C N -0.222 119.048 119.300 -0.050 0.000 2.419 316 C HA 0.081 4.542 4.460 0.002 0.000 0.281 316 C C 2.007 177.029 174.990 0.052 0.000 1.336 316 C CA 0.607 59.606 59.018 -0.030 0.000 1.770 316 C CB -1.507 26.169 27.740 -0.107 0.000 1.929 316 C HN 0.815 nan 8.230 nan 0.000 0.509 317 G N 0.365 109.217 108.800 0.088 0.000 2.588 317 G HA2 -0.260 3.701 3.960 0.002 0.000 0.273 317 G HA3 -0.260 3.701 3.960 0.002 0.000 0.273 317 G C 0.497 175.508 174.900 0.184 0.000 1.211 317 G CA 1.158 46.330 45.100 0.121 0.000 0.958 317 G HN 0.909 nan 8.290 nan 0.000 0.543 318 E N -1.683 118.569 120.200 0.086 0.000 1.376 318 E HA -0.031 4.320 4.350 0.002 0.000 0.202 318 E C 0.869 177.404 176.600 -0.107 0.000 0.934 318 E CA 0.734 57.096 56.400 -0.064 0.000 0.997 318 E CB -0.684 28.894 29.700 -0.203 0.000 4.505 318 E HN 0.373 nan 8.360 nan 0.000 0.688 319 D N 1.834 122.202 120.400 -0.052 0.000 2.108 319 D HA -0.056 4.585 4.640 0.002 0.000 0.190 319 D C 0.514 176.756 176.300 -0.096 0.000 0.995 319 D CA 1.609 55.581 54.000 -0.046 0.000 0.834 319 D CB 0.036 40.886 40.800 0.083 0.000 0.967 319 D HN 0.204 nan 8.370 nan 0.000 0.446 320 D N 0.000 120.278 120.400 -0.203 0.000 6.856 320 D HA 0.000 4.641 4.640 0.002 0.000 0.175 320 D CA 0.000 53.897 54.000 -0.173 0.000 0.868 320 D CB 0.000 40.678 40.800 -0.203 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683